(9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione

C30H37ClN4O4 — CID 90964590

About (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione

(9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione (PubChem CID 90964590) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione.

Molecular Properties

• Compound Name: (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione
• PubChem CID: 90964590
• Molecular Formula: C30H37ClN4O4
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.25
• IUPAC Name: (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione
• SMILES: C[C@H]1C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC=Cc2ccccc2OCCNC2(CCCC2)C(=O)N1C
• InChI: InChI=1S/C30H37ClN4O4/c1-21-27(36)34-25(20-22-9-7-12-24(31)19-22)28(37)32-16-8-11-23-10-3-4-13-26(23)39-18-17-33-30(14-5-6-15-30)29(38)35(21)2/h3-4,7-13,19,21,25,33H,5-6,14-18,20H2,1-2H3,(H,32,37)(H,34,36)/t21-,25-/m0/s1
• InChIKey: UQMRORDMCABYAC-OFVILXPXSA-N
• XLogP: 3.34
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione?

The IUPAC name of (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione (CID 90964590) is (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione.

What is the SMILES notation for (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione?

The canonical SMILES for (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione is C[C@H]1C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC=Cc2ccccc2OCCNC2(CCCC2)C(=O)N1C.

What is the InChIKey of (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione?

The InChIKey is UQMRORDMCABYAC-OFVILXPXSA-N. The full InChI is InChI=1S/C30H37ClN4O4/c1-21-27(36)34-25(20-22-9-7-12-24(31)19-22)28(37)32-16-8-11-23-10-3-4-13-26(23)39-18-17-33-30(14-5-6-15-30)29(38)35(21)2/h3-4,7-13,19,21,25,33H,5-6,14-18,20H2,1-2H3,(H,32,37)(H,34,36)/t21-,25-/m0/s1.

What are the key properties of (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione?

(9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione has a molecular weight of 553.10 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione is sourced from PubChem (CID 90964590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).