1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C61H80N7O11P3 — CID 158537271

IUPAC1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.O=C(CCc1ccnc2[nH]ccc12)CC1CN(C(=O)C#Cc2ccccc2)C1.O=C(CCc1ccnc2[nH]ccc12)CC1CNC1.O=C(O)C#Cc1ccccc1
InChIInChI=1S/C23H21N3O2.C14H17N3O.C9H21O6P3.C9H6O2.C6H15N/c27-20(8-7-19-10-12-24-23-21(19)11-13-25-23)14-18-15-26(16-18)22(28)9-6-17-4-2-1-3-5-17;18-12(7-10-8-15-9-10)2-1-11-3-5-16-14-13(11)4-6-17-14;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-5,10-13,18H,7-8,14-16H2,(H,24,25);3-6,10,15H,1-2,7-9H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3
InChIKeyHOCBJDDJQUXWJU-UHFFFAOYSA-N
MW1180.27 g/mol
LogP11.97
Rot. Bonds19

About 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 158537271) has the molecular formula C61H80N7O11P3 and a molecular weight of 1180.27 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
PubChem CID158537271
Molecular FormulaC61H80N7O11P3
Molecular Weight1180.27 g/mol
Exact Mass1179.51
IUPAC Name1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.O=C(CCc1ccnc2[nH]ccc12)CC1CN(C(=O)C#Cc2ccccc2)C1.O=C(CCc1ccnc2[nH]ccc12)CC1CNC1.O=C(O)C#Cc1ccccc1
InChIInChI=1S/C23H21N3O2.C14H17N3O.C9H21O6P3.C9H6O2.C6H15N/c27-20(8-7-19-10-12-24-23-21(19)11-13-25-23)14-18-15-26(16-18)22(28)9-6-17-4-2-1-3-5-17;18-12(7-10-8-15-9-10)2-1-11-3-5-16-14-13(11)4-6-17-14;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-5,10-13,18H,7-8,14-16H2,(H,24,25);3-6,10,15H,1-2,7-9H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3
InChIKeyHOCBJDDJQUXWJU-UHFFFAOYSA-N
XLogP11.97
TPSA243.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.27
LogP ≤ 511.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide with MolForge

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Related Compounds

1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157052335
1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
CID 157052935
1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157131456
benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;N,N-diethylethanamine;4-(phenylmethoxycarbonylamino)butanoic acid;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157201345
1-(azetidin-3-yl)-4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]butan-2-one;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157357855
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157454475
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157473380
1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 158233632
deuteriomethane;N,N-diethylethanamine;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 159056719
N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride
CID 159448731
N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 159872910
1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 159882594

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The IUPAC name of 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 158537271) is 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.
What is the SMILES notation for 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The canonical SMILES for 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.O=C(CCc1ccnc2[nH]ccc12)CC1CN(C(=O)C#Cc2ccccc2)C1.O=C(CCc1ccnc2[nH]ccc12)CC1CNC1.O=C(O)C#Cc1ccccc1.
What is the InChIKey of 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The InChIKey is HOCBJDDJQUXWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2.C14H17N3O.C9H21O6P3.C9H6O2.C6H15N/c27-20(8-7-19-10-12-24-23-21(19)11-13-25-23)14-18-15-26(16-18)22(28)9-6-17-4-2-1-3-5-17;18-12(7-10-8-15-9-10)2-1-11-3-5-16-14-13(11)4-6-17-14;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-5,10-13,18H,7-8,14-16H2,(H,24,25);3-6,10,15H,1-2,7-9H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3.
What are the key properties of 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1180.27 g/mol, XLogP of 11.97, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 158537271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).