2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile

C36H38ClN5O4 — CID 134134099

About 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile

2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile (PubChem CID 134134099) has the molecular formula C36H38ClN5O4 and a molecular weight of 640.18 g/mol. Its IUPAC name is 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile
• PubChem CID: 134134099
• Molecular Formula: C36H38ClN5O4
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.26
• IUPAC Name: 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC1=O
• InChI: InChI=1S/C36H38ClN5O4/c37-29-15-13-25(14-16-29)22-31-33(43)40-19-7-11-26-8-3-4-12-32(26)46-21-20-39-30(23-27-9-1-2-10-28(27)24-38)34(44)42-36(35(45)41-31)17-5-6-18-36/h1-4,7-16,30-31,39H,5-6,17-23H2,(H,40,43)(H,41,45)(H,42,44)/b11-7-/t30-,31-/m0/s1
• InChIKey: FWLAWZUZODYDNO-MQKYRYHBSA-N
• XLogP: 4.09
• TPSA: 132.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile (CID 134134099) is 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile is N#Cc1ccccc1C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC1=O.

What is the InChIKey of 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile?

The InChIKey is FWLAWZUZODYDNO-MQKYRYHBSA-N. The full InChI is InChI=1S/C36H38ClN5O4/c37-29-15-13-25(14-16-29)22-31-33(43)40-19-7-11-26-8-3-4-12-32(26)46-21-20-39-30(23-27-9-1-2-10-28(27)24-38)34(44)42-36(35(45)41-31)17-5-6-18-36/h1-4,7-16,30-31,39H,5-6,17-23H2,(H,40,43)(H,41,45)(H,42,44)/b11-7-/t30-,31-/m0/s1.

What are the key properties of 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile?

2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile has a molecular weight of 640.18 g/mol, XLogP of 4.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile is sourced from PubChem (CID 134134099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).