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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C57H87N8O13P3 — CID 157201345

IUPACbenzyl 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.NCc1ccnc2[nH]ccc12.O=C(CCCNC(=O)OCc1ccccc1)CCc1ccnc2[nH]ccc12.O=C(O)CCCNC(=O)OCc1ccccc1.[2H]C
InChIInChI=1S/C21H23N3O3.C12H15NO4.C9H21O6P3.C8H9N3.C6H15N.CH4/c25-18(9-8-17-10-13-22-20-19(17)11-14-23-20)7-4-12-24-21(26)27-15-16-5-2-1-3-6-16;14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;9-5-6-1-3-10-8-7(6)2-4-11-8;1-4-7(5-2)6-3;/h1-3,5-6,10-11,13-14H,4,7-9,12,15H2,(H,22,23)(H,24,26);1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15);4-9H2,1-3H3;1-4H,5,9H2,(H,10,11);4-6H2,1-3H3;1H4/i;;;;;1D
InChIKeyAQVIBSKNEDUWFK-WTMQMJMGSA-N
MW1186.29 g/mol
LogP13.41
Rot. Bonds25

About 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 157201345) has the molecular formula C57H87N8O13P3 and a molecular weight of 1186.29 g/mol. Its IUPAC name is 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

Compound Namebenzyl 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
PubChem CID157201345
Molecular FormulaC57H87N8O13P3
Molecular Weight1186.29 g/mol
Exact Mass1185.57
IUPAC Namebenzyl 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.NCc1ccnc2[nH]ccc12.O=C(CCCNC(=O)OCc1ccccc1)CCc1ccnc2[nH]ccc12.O=C(O)CCCNC(=O)OCc1ccccc1.[2H]C
InChIInChI=1S/C21H23N3O3.C12H15NO4.C9H21O6P3.C8H9N3.C6H15N.CH4/c25-18(9-8-17-10-13-22-20-19(17)11-14-23-20)7-4-12-24-21(26)27-15-16-5-2-1-3-6-16;14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;9-5-6-1-3-10-8-7(6)2-4-11-8;1-4-7(5-2)6-3;/h1-3,5-6,10-11,13-14H,4,7-9,12,15H2,(H,22,23)(H,24,26);1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15);4-9H2,1-3H3;1-4H,5,9H2,(H,10,11);4-6H2,1-3H3;1H4/i;;;;;1D
InChIKeyAQVIBSKNEDUWFK-WTMQMJMGSA-N
XLogP13.41
TPSA296.55 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001186.29
LogP ≤ 513.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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-1,3,5,2λ5,4λ5,6λ5-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-[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
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-(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
tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N,N-diethylethanamine;3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic 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 160033705
6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;molecular hydrogen
CID 160514296
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 160691696
N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1-pyrrolidin-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 161239330
N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1-piperidin-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 161553288
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]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 162126540
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-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 162211987

Frequently Asked Questions

What is the IUPAC name of 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The IUPAC name of 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 157201345) is 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.
What is the SMILES notation for 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The canonical SMILES for 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.NCc1ccnc2[nH]ccc12.O=C(CCCNC(=O)OCc1ccccc1)CCc1ccnc2[nH]ccc12.O=C(O)CCCNC(=O)OCc1ccccc1.[2H]C.
What is the InChIKey of 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The InChIKey is AQVIBSKNEDUWFK-WTMQMJMGSA-N. The full InChI is InChI=1S/C21H23N3O3.C12H15NO4.C9H21O6P3.C8H9N3.C6H15N.CH4/c25-18(9-8-17-10-13-22-20-19(17)11-14-23-20)7-4-12-24-21(26)27-15-16-5-2-1-3-6-16;14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;9-5-6-1-3-10-8-7(6)2-4-11-8;1-4-7(5-2)6-3;/h1-3,5-6,10-11,13-14H,4,7-9,12,15H2,(H,22,23)(H,24,26);1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15);4-9H2,1-3H3;1-4H,5,9H2,(H,10,11);4-6H2,1-3H3;1H4/i;;;;;1D.
What are the key properties of 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1186.29 g/mol, XLogP of 13.41, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 157201345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).