N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide

C34H36FN3O3 — CID 90243092

IUPACN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4cnc5ccccc5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C34H36FN3O3/c1-3-40-31-17-22(18-32(41-4-2)33(31)23-9-11-26(35)12-10-23)21-38-16-15-27-29(13-14-30(27)38)37-34(39)25-19-24-7-5-6-8-28(24)36-20-25/h5-12,17-20,27,29-30H,3-4,13-16,21H2,1-2H3,(H,37,39)/t27-,29?,30+/m0/s1
InChIKeyNXOUSRLCINMNDT-BQLUWKOISA-N
MW553.68 g/mol
LogP6.62
Rot. Bonds9

About N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide

N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide (PubChem CID 90243092) has the molecular formula C34H36FN3O3 and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide
PubChem CID90243092
Molecular FormulaC34H36FN3O3
Molecular Weight553.68 g/mol
Exact Mass553.27
IUPAC NameN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4cnc5ccccc5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C34H36FN3O3/c1-3-40-31-17-22(18-32(41-4-2)33(31)23-9-11-26(35)12-10-23)21-38-16-15-27-29(13-14-30(27)38)37-34(39)25-19-24-7-5-6-8-28(24)36-20-25/h5-12,17-20,27,29-30H,3-4,13-16,21H2,1-2H3,(H,37,39)/t27-,29?,30+/m0/s1
InChIKeyNXOUSRLCINMNDT-BQLUWKOISA-N
XLogP6.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide (CID 90243092) is N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide is CCOc1cc(CN2CC[C@H]3C(NC(=O)c4cnc5ccccc5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide?
The InChIKey is NXOUSRLCINMNDT-BQLUWKOISA-N. The full InChI is InChI=1S/C34H36FN3O3/c1-3-40-31-17-22(18-32(41-4-2)33(31)23-9-11-26(35)12-10-23)21-38-16-15-27-29(13-14-30(27)38)37-34(39)25-19-24-7-5-6-8-28(24)36-20-25/h5-12,17-20,27,29-30H,3-4,13-16,21H2,1-2H3,(H,37,39)/t27-,29?,30+/m0/s1.
What are the key properties of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide?
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide is sourced from PubChem (CID 90243092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).