(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide

C33H26ClN7O4 — CID 141472423

IUPAC(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESO=C=C1OC2(CCCCC2)n2c1cc1cc(NC(=O)[C@@H]3CCC4=CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=C=O)N43)ccc12
InChIInChI=1S/C33H26ClN7O4/c34-22-4-7-28(39-19-35-37-38-39)26(16-22)20-13-24-6-9-29(40(24)25(14-20)17-42)32(44)36-23-5-8-27-21(12-23)15-30-31(18-43)45-33(41(27)30)10-2-1-3-11-33/h4-5,7-8,12-16,19,29H,1-3,6,9-11H2,(H,36,44)/t29-/m0/s1
InChIKeyPQXJPZRTKIYBCB-LJAQVGFWSA-N
MW620.07 g/mol
LogP5.19
Rot. Bonds4

About (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide

(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide (PubChem CID 141472423) has the molecular formula C33H26ClN7O4 and a molecular weight of 620.07 g/mol. Its IUPAC name is (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide
PubChem CID141472423
Molecular FormulaC33H26ClN7O4
Molecular Weight620.07 g/mol
Exact Mass619.17
IUPAC Name(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESO=C=C1OC2(CCCCC2)n2c1cc1cc(NC(=O)[C@@H]3CCC4=CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=C=O)N43)ccc12
InChIInChI=1S/C33H26ClN7O4/c34-22-4-7-28(39-19-35-37-38-39)26(16-22)20-13-24-6-9-29(40(24)25(14-20)17-42)32(44)36-23-5-8-27-21(12-23)15-30-31(18-43)45-33(41(27)30)10-2-1-3-11-33/h4-5,7-8,12-16,19,29H,1-3,6,9-11H2,(H,36,44)/t29-/m0/s1
InChIKeyPQXJPZRTKIYBCB-LJAQVGFWSA-N
XLogP5.19
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.07
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide (CID 141472423) is (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide is O=C=C1OC2(CCCCC2)n2c1cc1cc(NC(=O)[C@@H]3CCC4=CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=C=O)N43)ccc12.
What is the InChIKey of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide?
The InChIKey is PQXJPZRTKIYBCB-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H26ClN7O4/c34-22-4-7-28(39-19-35-37-38-39)26(16-22)20-13-24-6-9-29(40(24)25(14-20)17-42)32(44)36-23-5-8-27-21(12-23)15-30-31(18-43)45-33(41(27)30)10-2-1-3-11-33/h4-5,7-8,12-16,19,29H,1-3,6,9-11H2,(H,36,44)/t29-/m0/s1.
What are the key properties of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide?
(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide has a molecular weight of 620.07 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-(oxomethylidene)-N-[3-(oxomethylidene)spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclohexane]-6-yl]-2,3-dihydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 141472423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).