cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid

C27H21ClN4O5 — CID 175229837

IUPACcis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(=O)n([C@@H]4CC[C@H](C(=O)O)C4)[nH]c3c12
InChIInChI=1S/C27H21ClN4O5/c28-21-11-17(37-16-4-2-1-3-5-16)8-9-18(21)24(33)19-12-29-25-22(19)23-20(13-30-25)26(34)32(31-23)15-7-6-14(10-15)27(35)36/h1-5,8-9,11-15,31H,6-7,10H2,(H,29,30)(H,35,36)/t14-,15+/m0/s1
InChIKeyNMDVVHURLZBHRN-LSDHHAIUSA-N
MW516.94 g/mol
LogP5.31
Rot. Bonds6

About cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid (PubChem CID 175229837) has the molecular formula C27H21ClN4O5 and a molecular weight of 516.94 g/mol. Its IUPAC name is cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid
PubChem CID175229837
Molecular FormulaC27H21ClN4O5
Molecular Weight516.94 g/mol
Exact Mass516.12
IUPAC Namecis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(=O)n([C@@H]4CC[C@H](C(=O)O)C4)[nH]c3c12
InChIInChI=1S/C27H21ClN4O5/c28-21-11-17(37-16-4-2-1-3-5-16)8-9-18(21)24(33)19-12-29-25-22(19)23-20(13-30-25)26(34)32(31-23)15-7-6-14(10-15)27(35)36/h1-5,8-9,11-15,31H,6-7,10H2,(H,29,30)(H,35,36)/t14-,15+/m0/s1
InChIKeyNMDVVHURLZBHRN-LSDHHAIUSA-N
XLogP5.31
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid (CID 175229837) is cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(=O)n([C@@H]4CC[C@H](C(=O)O)C4)[nH]c3c12.
What is the InChIKey of cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid?
The InChIKey is NMDVVHURLZBHRN-LSDHHAIUSA-N. The full InChI is InChI=1S/C27H21ClN4O5/c28-21-11-17(37-16-4-2-1-3-5-16)8-9-18(21)24(33)19-12-29-25-22(19)23-20(13-30-25)26(34)32(31-23)15-7-6-14(10-15)27(35)36/h1-5,8-9,11-15,31H,6-7,10H2,(H,29,30)(H,35,36)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid has a molecular weight of 516.94 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 175229837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).