7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

C63H91Cl2N6O11P3 — CID 162211987

IUPAC7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)CCCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C
InChIInChI=1S/C24H24N2O2.C14H19N3O.C9H21O6P3.C9H6O2.C6H15N.CH4.2ClH/c27-21(13-11-19-7-3-1-4-8-19)9-5-2-6-10-22(28)14-12-20-15-17-25-24-23(20)16-18-26-24;15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;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;;;/h1,3-4,7-8,15-18H,2,5-6,9-10,12,14H2,(H,25,26);6-7,9-10H,1-5,8,15H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;1H4;2*1H/i;;;;;1D;;
InChIKeyKMWXZPKBUSPTTI-RLGPSGOWSA-N
MW1273.29 g/mol
LogP15.64
Rot. Bonds25

About 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (PubChem CID 162211987) has the molecular formula C63H91Cl2N6O11P3 and a molecular weight of 1273.29 g/mol. Its IUPAC name is 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.

Molecular Properties

Compound Name7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
PubChem CID162211987
Molecular FormulaC63H91Cl2N6O11P3
Molecular Weight1273.29 g/mol
Exact Mass1271.54
IUPAC Name7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)CCCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C
InChIInChI=1S/C24H24N2O2.C14H19N3O.C9H21O6P3.C9H6O2.C6H15N.CH4.2ClH/c27-21(13-11-19-7-3-1-4-8-19)9-5-2-6-10-22(28)14-12-20-15-17-25-24-23(20)16-18-26-24;15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;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;;;/h1,3-4,7-8,15-18H,2,5-6,9-10,12,14H2,(H,25,26);6-7,9-10H,1-5,8,15H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;1H4;2*1H/i;;;;;1D;;
InChIKeyKMWXZPKBUSPTTI-RLGPSGOWSA-N
XLogP15.64
TPSA254.03 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.29
LogP ≤ 515.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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-[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-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157299860
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
1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride
CID 158418424
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-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 158537271
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

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
The IUPAC name of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (CID 162211987) is 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.
What is the SMILES notation for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
The canonical SMILES for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)CCCCCC(=O)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C.
What is the InChIKey of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
The InChIKey is KMWXZPKBUSPTTI-RLGPSGOWSA-N. The full InChI is InChI=1S/C24H24N2O2.C14H19N3O.C9H21O6P3.C9H6O2.C6H15N.CH4.2ClH/c27-21(13-11-19-7-3-1-4-8-19)9-5-2-6-10-22(28)14-12-20-15-17-25-24-23(20)16-18-26-24;15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;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;;;/h1,3-4,7-8,15-18H,2,5-6,9-10,12,14H2,(H,25,26);6-7,9-10H,1-5,8,15H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;1H4;2*1H/i;;;;;1D;;.
What are the key properties of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride has a molecular weight of 1273.29 g/mol, XLogP of 15.64, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptan-3-one;deuteriomethane;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)undec-1-yne-3,9-dione;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is sourced from PubChem (CID 162211987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).