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

C36H41ClN4O5 — CID 134151524

IUPAC(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
SMILESCOc1ccccc1C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C36H41ClN4O5/c1-45-31-12-4-3-10-27(31)24-29-34(43)41-36(18-6-7-19-36)35(44)40-30(23-25-14-16-28(37)17-15-25)33(42)39-20-8-11-26-9-2-5-13-32(26)46-22-21-38-29/h2-5,8-17,29-30,38H,6-7,18-24H2,1H3,(H,39,42)(H,40,44)(H,41,43)/b11-8-/t29-,30-/m0/s1
InChIKeyOISAVRXJLACMMJ-NZJBNPICSA-N
MW645.20 g/mol
LogP4.23
Rot. Bonds5

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

(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione (PubChem CID 134151524) has the molecular formula C36H41ClN4O5 and a molecular weight of 645.20 g/mol. Its IUPAC name is (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione.

Molecular Properties

Compound Name(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
PubChem CID134151524
Molecular FormulaC36H41ClN4O5
Molecular Weight645.20 g/mol
Exact Mass644.28
IUPAC Name(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
SMILESCOc1ccccc1C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C36H41ClN4O5/c1-45-31-12-4-3-10-27(31)24-29-34(43)41-36(18-6-7-19-36)35(44)40-30(23-25-14-16-28(37)17-15-25)33(42)39-20-8-11-26-9-2-5-13-32(26)46-22-21-38-29/h2-5,8-17,29-30,38H,6-7,18-24H2,1H3,(H,39,42)(H,40,44)(H,41,43)/b11-8-/t29-,30-/m0/s1
InChIKeyOISAVRXJLACMMJ-NZJBNPICSA-N
XLogP4.23
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.20
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The IUPAC name of (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione (CID 134151524) is (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione.
What is the SMILES notation for (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The canonical SMILES for (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione is COc1ccccc1C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC1=O.
What is the InChIKey of (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The InChIKey is OISAVRXJLACMMJ-NZJBNPICSA-N. The full InChI is InChI=1S/C36H41ClN4O5/c1-45-31-12-4-3-10-27(31)24-29-34(43)41-36(18-6-7-19-36)35(44)40-30(23-25-14-16-28(37)17-15-25)33(42)39-20-8-11-26-9-2-5-13-32(26)46-22-21-38-29/h2-5,8-17,29-30,38H,6-7,18-24H2,1H3,(H,39,42)(H,40,44)(H,41,43)/b11-8-/t29-,30-/m0/s1.
What are the key properties of (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione has a molecular weight of 645.20 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione is sourced from PubChem (CID 134151524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).