(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid

C26H30N2O4 — CID 126489720

IUPAC(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)O)cc4C[C@H]2[C@H]2C(CN2CC2CC2)C3)c1
InChIInChI=1S/C26H30N2O4/c1-14-3-6-18(32-2)9-20(14)26-10-17-13-28(12-15-4-5-15)23(17)21(26)8-16-7-19(25(30)31)24(29)27-22(16)11-26/h3,6-7,9,15,17,21,23H,4-5,8,10-13H2,1-2H3,(H,27,29)(H,30,31)/t17?,21-,23+,26+/m0/s1
InChIKeyQWHZFTRMNJBLSB-WGWLEXKZSA-N
MW434.54 g/mol
LogP3.16
Rot. Bonds5

About (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid

(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (PubChem CID 126489720) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
PubChem CID126489720
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)O)cc4C[C@H]2[C@H]2C(CN2CC2CC2)C3)c1
InChIInChI=1S/C26H30N2O4/c1-14-3-6-18(32-2)9-20(14)26-10-17-13-28(12-15-4-5-15)23(17)21(26)8-16-7-19(25(30)31)24(29)27-22(16)11-26/h3,6-7,9,15,17,21,23H,4-5,8,10-13H2,1-2H3,(H,27,29)(H,30,31)/t17?,21-,23+,26+/m0/s1
InChIKeyQWHZFTRMNJBLSB-WGWLEXKZSA-N
XLogP3.16
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid with MolForge

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Related Compounds

7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
(1S,10R,11R)-6-acetyl-21-(cyclopropylmethyl)-16-methoxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262250
(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231395
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231387
(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 134454497
(1S,10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 134450522
methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate
CID 123796273
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 139271649
(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643632
(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 126489977

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (CID 126489720) is (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid.
What is the SMILES notation for (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The canonical SMILES for (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid is COc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)O)cc4C[C@H]2[C@H]2C(CN2CC2CC2)C3)c1.
What is the InChIKey of (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The InChIKey is QWHZFTRMNJBLSB-WGWLEXKZSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-14-3-6-18(32-2)9-20(14)26-10-17-13-28(12-15-4-5-15)23(17)21(26)8-16-7-19(25(30)31)24(29)27-22(16)11-26/h3,6-7,9,15,17,21,23H,4-5,8,10-13H2,1-2H3,(H,27,29)(H,30,31)/t17?,21-,23+,26+/m0/s1.
What are the key properties of (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid is sourced from PubChem (CID 126489720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).