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

C36H38Cl4N4O3 — CID 11607285

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

(1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-hydroxyethyl)phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11607285) has the molecular formula C36H38Cl4N4O3 and a molecular weight of 716.54 g/mol. Its IUPAC name is (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-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: (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-hydroxyethyl)phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11607285
• Molecular Formula: C36H38Cl4N4O3
• Molecular Weight: 716.54 g/mol
• Exact Mass: 714.17
• IUPAC Name: (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-hydroxyethyl)phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: O=C(C1=C(c2ccc(N3CC[C@H](Oc4c(Cl)cc(CCO)cc4Cl)C3)cc2)C[C@H]2CNC[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C36H38Cl4N4O3/c37-29-3-1-2-23(34(29)40)19-44(26-8-9-26)36(46)33-28(16-24-17-41-18-32(33)42-24)22-4-6-25(7-5-22)43-12-10-27(20-43)47-35-30(38)14-21(11-13-45)15-31(35)39/h1-7,14-15,24,26-27,32,41-42,45H,8-13,16-20H2/t24-,27-,32-/m0/s1
• InChIKey: AZTCFHBKNNUFQT-FUJBFKHSSA-N
• XLogP: 6.77
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.54
LogP ≤ 5	6.77
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 (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-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 (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-hydroxyethyl)phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11607285) is (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-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 (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-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 (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-hydroxyethyl)phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(C1=C(c2ccc(N3CC[C@H](Oc4c(Cl)cc(CCO)cc4Cl)C3)cc2)C[C@H]2CNC[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1.

What is the InChIKey of (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-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 AZTCFHBKNNUFQT-FUJBFKHSSA-N. The full InChI is InChI=1S/C36H38Cl4N4O3/c37-29-3-1-2-23(34(29)40)19-44(26-8-9-26)36(46)33-28(16-24-17-41-18-32(33)42-24)22-4-6-25(7-5-22)43-12-10-27(20-43)47-35-30(38)14-21(11-13-45)15-31(35)39/h1-7,14-15,24,26-27,32,41-42,45H,8-13,16-20H2/t24-,27-,32-/m0/s1.

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

(1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-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 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-(2-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 11607285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).