3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C29H34N4O3S — CID 155109608

IUPAC3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccnc2)cc1)C1Nc2ccncc2C1C1CCCCCCCC1
InChIInChI=1S/C29H34N4O3S/c34-29(32-18-21-11-13-23(14-12-21)37(35,36)24-10-7-16-30-19-24)28-27(25-20-31-17-15-26(25)33-28)22-8-5-3-1-2-4-6-9-22/h7,10-17,19-20,22,27-28,33H,1-6,8-9,18H2,(H,32,34)
InChIKeyDUDSAHFEGZHFSX-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.25
Rot. Bonds6

About 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 155109608) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID155109608
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccnc2)cc1)C1Nc2ccncc2C1C1CCCCCCCC1
InChIInChI=1S/C29H34N4O3S/c34-29(32-18-21-11-13-23(14-12-21)37(35,36)24-10-7-16-30-19-24)28-27(25-20-31-17-15-26(25)33-28)22-8-5-3-1-2-4-6-9-22/h7,10-17,19-20,22,27-28,33H,1-6,8-9,18H2,(H,32,34)
InChIKeyDUDSAHFEGZHFSX-UHFFFAOYSA-N
XLogP5.25
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 155109608) is 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cccnc2)cc1)C1Nc2ccncc2C1C1CCCCCCCC1.
What is the InChIKey of 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is DUDSAHFEGZHFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c34-29(32-18-21-11-13-23(14-12-21)37(35,36)24-10-7-16-30-19-24)28-27(25-20-31-17-15-26(25)33-28)22-8-5-3-1-2-4-6-9-22/h7,10-17,19-20,22,27-28,33H,1-6,8-9,18H2,(H,32,34).
What are the key properties of 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 155109608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).