5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide

C34H31N7O3S — CID 176635972

IUPAC5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(CCc2nc3c(c(-c4ccc(C(=O)N[C@@H]5CCc6ncccc65)s4)c2-c2nnc(C)o2)C(=O)N2CCC[C@@H]32)nc1
InChIInChI=1S/C34H31N7O3S/c1-18-7-8-20(36-17-18)9-10-24-28(33-40-39-19(2)44-33)29(30-31(37-24)25-6-4-16-41(25)34(30)43)26-13-14-27(45-26)32(42)38-23-12-11-22-21(23)5-3-15-35-22/h3,5,7-8,13-15,17,23,25H,4,6,9-12,16H2,1-2H3,(H,38,42)/t23-,25+/m1/s1
InChIKeyKTWREVPKJNBPOA-NOZRDPDXSA-N
MW617.74 g/mol
LogP5.76
Rot. Bonds7

About 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide

5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide (PubChem CID 176635972) has the molecular formula C34H31N7O3S and a molecular weight of 617.74 g/mol. Its IUPAC name is 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide
PubChem CID176635972
Molecular FormulaC34H31N7O3S
Molecular Weight617.74 g/mol
Exact Mass617.22
IUPAC Name5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(CCc2nc3c(c(-c4ccc(C(=O)N[C@@H]5CCc6ncccc65)s4)c2-c2nnc(C)o2)C(=O)N2CCC[C@@H]32)nc1
InChIInChI=1S/C34H31N7O3S/c1-18-7-8-20(36-17-18)9-10-24-28(33-40-39-19(2)44-33)29(30-31(37-24)25-6-4-16-41(25)34(30)43)26-13-14-27(45-26)32(42)38-23-12-11-22-21(23)5-3-15-35-22/h3,5,7-8,13-15,17,23,25H,4,6,9-12,16H2,1-2H3,(H,38,42)/t23-,25+/m1/s1
InChIKeyKTWREVPKJNBPOA-NOZRDPDXSA-N
XLogP5.76
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide (CID 176635972) is 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide is Cc1ccc(CCc2nc3c(c(-c4ccc(C(=O)N[C@@H]5CCc6ncccc65)s4)c2-c2nnc(C)o2)C(=O)N2CCC[C@@H]32)nc1.
What is the InChIKey of 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide?
The InChIKey is KTWREVPKJNBPOA-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H31N7O3S/c1-18-7-8-20(36-17-18)9-10-24-28(33-40-39-19(2)44-33)29(30-31(37-24)25-6-4-16-41(25)34(30)43)26-13-14-27(45-26)32(42)38-23-12-11-22-21(23)5-3-15-35-22/h3,5,7-8,13-15,17,23,25H,4,6,9-12,16H2,1-2H3,(H,38,42)/t23-,25+/m1/s1.
What are the key properties of 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide?
5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide has a molecular weight of 617.74 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176635972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).