(1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

C62H79Cl2N9O7 — CID 146596638

About (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

(1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (PubChem CID 146596638) has the molecular formula C62H79Cl2N9O7 and a molecular weight of 1133.28 g/mol. Its IUPAC name is (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone.

Molecular Properties

• Compound Name: (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• PubChem CID: 146596638
• Molecular Formula: C62H79Cl2N9O7
• Molecular Weight: 1133.28 g/mol
• Exact Mass: 1131.55
• IUPAC Name: (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• SMILES: COC[C@@H]1NC(=O)[C@H](CCCN2CCCC2)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]2CCCC[C@@H]2NC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C62H79Cl2N9O7/c1-68(2)40-57-65-38-55(70(57)4)44-23-28-50(29-24-44)80-56-36-48(64)27-22-45(56)39-73-54(19-14-32-72-30-12-13-31-72)60(76)67-52(41-79-6)62(78)69(3)49(34-43-20-25-47(63)26-21-43)37-58(74)66-51-17-10-11-18-53(51)71(5)61(77)46(35-59(73)75)33-42-15-8-7-9-16-42/h7-9,15-16,20-29,36,38,46,49,51-54H,10-14,17-19,30-35,37,39-41H2,1-6H3,(H,66,74)(H,67,76)/t46-,49+,51+,52+,53+,54+/m1/s1
• InChIKey: FDXYMEGMHZCUPH-RUXOZEGOSA-N
• XLogP: 8.56
• TPSA: 161.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.28
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The IUPAC name of (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (CID 146596638) is (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone.

What is the SMILES notation for (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The canonical SMILES for (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone is COC[C@@H]1NC(=O)[C@H](CCCN2CCCC2)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]2CCCC[C@@H]2NC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The InChIKey is FDXYMEGMHZCUPH-RUXOZEGOSA-N. The full InChI is InChI=1S/C62H79Cl2N9O7/c1-68(2)40-57-65-38-55(70(57)4)44-23-28-50(29-24-44)80-56-36-48(64)27-22-45(56)39-73-54(19-14-32-72-30-12-13-31-72)60(76)67-52(41-79-6)62(78)69(3)49(34-43-20-25-47(63)26-21-43)37-58(74)66-51-17-10-11-18-53(51)71(5)61(77)46(35-59(73)75)33-42-15-8-7-9-16-42/h7-9,15-16,20-29,36,38,46,49,51-54H,10-14,17-19,30-35,37,39-41H2,1-6H3,(H,66,74)(H,67,76)/t46-,49+,51+,52+,53+,54+/m1/s1.

What are the key properties of (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

(1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone has a molecular weight of 1133.28 g/mol, XLogP of 8.56, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,8S,11S,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-11-(3-pyrrolidin-1-ylpropyl)-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone is sourced from PubChem (CID 146596638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).