(1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C38H48N4O3 — CID 11606884

About (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11606884) has the molecular formula C38H48N4O3 and a molecular weight of 608.83 g/mol. Its IUPAC name is (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11606884
• Molecular Formula: C38H48N4O3
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.37
• IUPAC Name: (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]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(CN(C)CCOc4ccc(C)cc4C)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C
• InChI: InChI=1S/C38H48N4O3/c1-25-9-16-35(26(2)19-25)45-18-17-41(4)23-28-10-12-29(13-11-28)33-20-31-21-39-22-34(40-31)37(33)38(43)42(32-14-15-32)24-30-7-6-8-36(44-5)27(30)3/h6-13,16,19,31-32,34,39-40H,14-15,17-18,20-24H2,1-5H3/t31-,34+/m0/s1
• InChIKey: SCTRPBRVZHEDSV-AFPLUKJUSA-N
• XLogP: 5.41
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11606884) is (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

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

The canonical SMILES for (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]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(CN(C)CCOc4ccc(C)cc4C)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C.

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

The InChIKey is SCTRPBRVZHEDSV-AFPLUKJUSA-N. The full InChI is InChI=1S/C38H48N4O3/c1-25-9-16-35(26(2)19-25)45-18-17-41(4)23-28-10-12-29(13-11-28)33-20-31-21-39-22-34(40-31)37(33)38(43)42(32-14-15-32)24-30-7-6-8-36(44-5)27(30)3/h6-13,16,19,31-32,34,39-40H,14-15,17-18,20-24H2,1-5H3/t31-,34+/m0/s1.

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

(1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 608.83 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-N-cyclopropyl-7-[4-[[2-(2,4-dimethylphenoxy)ethyl-methylamino]methyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11606884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).