(1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H40Cl2N4O3 — CID 11527505

About (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11527505) has the molecular formula C36H40Cl2N4O3 and a molecular weight of 647.65 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11527505
• Molecular Formula: C36H40Cl2N4O3
• Molecular Weight: 647.65 g/mol
• Exact Mass: 646.25
• IUPAC Name: (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: COc1cccc(CN(C(=O)C2=C(c3ccc(N4CC[C@@H](Oc5cccc(Cl)c5Cl)C4)cc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
• InChI: InChI=1S/C36H40Cl2N4O3/c1-22-24(5-3-7-32(22)44-2)20-42(27-13-14-27)36(43)34-29(17-25-18-39-19-31(34)40-25)23-9-11-26(12-10-23)41-16-15-28(21-41)45-33-8-4-6-30(37)35(33)38/h3-12,25,27-28,31,39-40H,13-21H2,1-2H3/t25-,28-,31-/m1/s1
• InChIKey: KKIXPYAZJYAUKY-IWGZPIKUSA-N
• XLogP: 6.25
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11527505) is (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3ccc(N4CC[C@@H](Oc5cccc(Cl)c5Cl)C4)cc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C.

What is the InChIKey of (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is KKIXPYAZJYAUKY-IWGZPIKUSA-N. The full InChI is InChI=1S/C36H40Cl2N4O3/c1-22-24(5-3-7-32(22)44-2)20-42(27-13-14-27)36(43)34-29(17-25-18-39-19-31(34)40-25)23-9-11-26(12-10-23)41-16-15-28(21-41)45-33-8-4-6-30(37)35(33)38/h3-12,25,27-28,31,39-40H,13-21H2,1-2H3/t25-,28-,31-/m1/s1.

What are the key properties of (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 647.65 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-cyclopropyl-7-[4-[(3R)-3-(2,3-dichlorophenoxy)pyrrolidin-1-yl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11527505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).