(1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

About (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142670351) has the molecular formula C33H35Cl2N3O3 and a molecular weight of 592.57 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID	142670351
Molecular Formula	C33H35Cl2N3O3
Molecular Weight	592.57 g/mol
Exact Mass	591.21
IUPAC Name	(1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILES	CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccccc4Cl)cc3)=C(C(=O)NCCc3ccccc3Cl)[C@@H](C1)N2
InChI	InChI=1S/C33H35Cl2N3O3/c1-22(39)38-20-26-19-27(24-14-12-23(13-15-24)7-6-18-41-31-11-5-4-10-29(31)35)32(30(21-38)37-26)33(40)36-17-16-25-8-2-3-9-28(25)34/h2-5,8-15,26,30,37H,6-7,16-21H2,1H3,(H,36,40)/t26-,30-/m1/s1
InChIKey	XXILHKKTQWXFDR-PDDLMNHVSA-N
XLogP	5.71
TPSA	70.67 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142670351) is (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccccc4Cl)cc3)=C(C(=O)NCCc3ccccc3Cl)[C@@H](C1)N2.

What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is XXILHKKTQWXFDR-PDDLMNHVSA-N. The full InChI is InChI=1S/C33H35Cl2N3O3/c1-22(39)38-20-26-19-27(24-14-12-23(13-15-24)7-6-18-41-31-11-5-4-10-29(31)35)32(30(21-38)37-26)33(40)36-17-16-25-8-2-3-9-28(25)34/h2-5,8-15,26,30,37H,6-7,16-21H2,1H3,(H,36,40)/t26-,30-/m1/s1.

What are the key properties of (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 592.57 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).