13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C25H30N6O4 — CID 69233646

IUPAC13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESCN1CCCCC=CC2CC2(C(=O)O)NC(=O)C2CC(n3nnc(-c4ccccc4)n3)CC2C1=O
InChIInChI=1S/C25H30N6O4/c1-30-12-8-3-2-7-11-17-15-25(17,24(34)35)26-22(32)19-13-18(14-20(19)23(30)33)31-28-21(27-29-31)16-9-5-4-6-10-16/h4-7,9-11,17-20H,2-3,8,12-15H2,1H3,(H,26,32)(H,34,35)
InChIKeyYJWZZONWUAQHIJ-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.07
Rot. Bonds3

About 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 69233646) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
PubChem CID69233646
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESCN1CCCCC=CC2CC2(C(=O)O)NC(=O)C2CC(n3nnc(-c4ccccc4)n3)CC2C1=O
InChIInChI=1S/C25H30N6O4/c1-30-12-8-3-2-7-11-17-15-25(17,24(34)35)26-22(32)19-13-18(14-20(19)23(30)33)31-28-21(27-29-31)16-9-5-4-6-10-16/h4-7,9-11,17-20H,2-3,8,12-15H2,1H3,(H,26,32)(H,34,35)
InChIKeyYJWZZONWUAQHIJ-UHFFFAOYSA-N
XLogP2.07
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 160554464
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90966353
(1R,4R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173294480
(1R,4R,6S,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91273887
[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate
CID 73215436
(7E)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 66871963
(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173294583
(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68954718
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate
CID 15987286
(1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15975006
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91154801
(1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90693635

Frequently Asked Questions

What is the IUPAC name of 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The IUPAC name of 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 69233646) is 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.
What is the SMILES notation for 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The canonical SMILES for 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is CN1CCCCC=CC2CC2(C(=O)O)NC(=O)C2CC(n3nnc(-c4ccccc4)n3)CC2C1=O.
What is the InChIKey of 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The InChIKey is YJWZZONWUAQHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-30-12-8-3-2-7-11-17-15-25(17,24(34)35)26-22(32)19-13-18(14-20(19)23(30)33)31-28-21(27-29-31)16-9-5-4-6-10-16/h4-7,9-11,17-20H,2-3,8,12-15H2,1H3,(H,26,32)(H,34,35).
What are the key properties of 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 69233646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).