5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide

C27H29N5O2 — CID 89221672

IUPAC5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide
SMILESC=C/C=C\C1=C(N)NC(=O)C12Cc1cnc(C(=O)NCC3CNC(c4ccccc4)C3)cc1C2
InChIInChI=1S/C27H29N5O2/c1-2-3-9-21-24(28)32-26(34)27(21)12-19-11-23(30-16-20(19)13-27)25(33)31-15-17-10-22(29-14-17)18-7-5-4-6-8-18/h2-9,11,16-17,22,29H,1,10,12-15,28H2,(H,31,33)(H,32,34)/b9-3-
InChIKeyQFHCORVCEUXJTL-OQFOIZHKSA-N
MW455.56 g/mol
LogP2.29
Rot. Bonds6

About 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide

5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide (PubChem CID 89221672) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide
PubChem CID89221672
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide
SMILESC=C/C=C\C1=C(N)NC(=O)C12Cc1cnc(C(=O)NCC3CNC(c4ccccc4)C3)cc1C2
InChIInChI=1S/C27H29N5O2/c1-2-3-9-21-24(28)32-26(34)27(21)12-19-11-23(30-16-20(19)13-27)25(33)31-15-17-10-22(29-14-17)18-7-5-4-6-8-18/h2-9,11,16-17,22,29H,1,10,12-15,28H2,(H,31,33)(H,32,34)/b9-3-
InChIKeyQFHCORVCEUXJTL-OQFOIZHKSA-N
XLogP2.29
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide?
The IUPAC name of 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide (CID 89221672) is 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide.
What is the SMILES notation for 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide?
The canonical SMILES for 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide is C=C/C=C\C1=C(N)NC(=O)C12Cc1cnc(C(=O)NCC3CNC(c4ccccc4)C3)cc1C2.
What is the InChIKey of 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide?
The InChIKey is QFHCORVCEUXJTL-OQFOIZHKSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-2-3-9-21-24(28)32-26(34)27(21)12-19-11-23(30-16-20(19)13-27)25(33)31-15-17-10-22(29-14-17)18-7-5-4-6-8-18/h2-9,11,16-17,22,29H,1,10,12-15,28H2,(H,31,33)(H,32,34)/b9-3-.
What are the key properties of 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide?
5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1Z)-buta-1,3-dienyl]-2-oxo-N-[(5-phenylpyrrolidin-3-yl)methyl]spiro[1H-pyrrole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide is sourced from PubChem (CID 89221672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).