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

C35H41Cl2N5O3S — CID 15980179

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

(1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 15980179) has the molecular formula C35H41Cl2N5O3S and a molecular weight of 682.72 g/mol. Its IUPAC name is (1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 15980179
• Molecular Formula: C35H41Cl2N5O3S
• Molecular Weight: 682.72 g/mol
• Exact Mass: 681.23
• IUPAC Name: (1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: COc1cccc(CN(C(=O)C2=C(c3cnc(N4CC[C@@H](Oc5c(Cl)cc(C)c(C)c5Cl)C4)s3)C[C@H]3CNC[C@@H]2N3)C2CC2)c1C
• InChI: InChI=1S/C35H41Cl2N5O3S/c1-19-12-27(36)33(32(37)20(19)2)45-25-10-11-41(18-25)35-39-16-30(46-35)26-13-23-14-38-15-28(40-23)31(26)34(43)42(24-8-9-24)17-22-6-5-7-29(44-4)21(22)3/h5-7,12,16,23-25,28,38,40H,8-11,13-15,17-18H2,1-4H3/t23-,25+,28-/m0/s1
• InChIKey: UYRIOTPVRHIBAY-CKOJHNACSA-N
• XLogP: 6.32
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 15980179) is (1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

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

The canonical SMILES for (1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3cnc(N4CC[C@@H](Oc5c(Cl)cc(C)c(C)c5Cl)C4)s3)C[C@H]3CNC[C@@H]2N3)C2CC2)c1C.

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

The InChIKey is UYRIOTPVRHIBAY-CKOJHNACSA-N. The full InChI is InChI=1S/C35H41Cl2N5O3S/c1-19-12-27(36)33(32(37)20(19)2)45-25-10-11-41(18-25)35-39-16-30(46-35)26-13-23-14-38-15-28(40-23)31(26)34(43)42(24-8-9-24)17-22-6-5-7-29(44-4)21(22)3/h5-7,12,16,23-25,28,38,40H,8-11,13-15,17-18H2,1-4H3/t23-,25+,28-/m0/s1.

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

(1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 682.72 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 15980179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).