(1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H38Cl4N4O3 — CID 11520496

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

(1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11520496) has the molecular formula C36H38Cl4N4O3 and a molecular weight of 716.54 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11520496
• Molecular Formula: C36H38Cl4N4O3
• Molecular Weight: 716.54 g/mol
• Exact Mass: 714.17
• IUPAC Name: (1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: C[C@@H](O)c1cc(Cl)c(O[C@H]2CCN(c3ccc(C4=C(C(=O)N(Cc5cccc(Cl)c5Cl)C5CC5)[C@H]5CNC[C@@H](C4)N5)cc3)C2)c(Cl)c1
• InChI: InChI=1S/C36H38Cl4N4O3/c1-20(45)23-13-30(38)35(31(39)14-23)47-27-11-12-43(19-27)25-7-5-21(6-8-25)28-15-24-16-41-17-32(42-24)33(28)36(46)44(26-9-10-26)18-22-3-2-4-29(37)34(22)40/h2-8,13-14,20,24,26-27,32,41-42,45H,9-12,15-19H2,1H3/t20-,24-,27+,32-/m1/s1
• InChIKey: JLBYIMRJMDTKRM-IXXUZNEGSA-N
• XLogP: 7.29
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.54
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
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-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11520496) is (1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

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

The canonical SMILES for (1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is C[C@@H](O)c1cc(Cl)c(O[C@H]2CCN(c3ccc(C4=C(C(=O)N(Cc5cccc(Cl)c5Cl)C5CC5)[C@H]5CNC[C@@H](C4)N5)cc3)C2)c(Cl)c1.

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

The InChIKey is JLBYIMRJMDTKRM-IXXUZNEGSA-N. The full InChI is InChI=1S/C36H38Cl4N4O3/c1-20(45)23-13-30(38)35(31(39)14-23)47-27-11-12-43(19-27)25-7-5-21(6-8-25)28-15-24-16-41-17-32(42-24)33(28)36(46)44(26-9-10-26)18-22-3-2-4-29(37)34(22)40/h2-8,13-14,20,24,26-27,32,41-42,45H,9-12,15-19H2,1H3/t20-,24-,27+,32-/m1/s1.

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

(1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 716.54 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11520496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).