(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-carboxamide

C26H31N3O3 — CID 90231105

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-carboxamide
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=O)cc4C[C@H]2[C@H]2C(CN2CC2CC2)C3)c1
InChIInChI=1S/C26H31N3O3/c1-14-3-6-18(32-2)9-20(14)26-10-17-13-29(12-15-4-5-15)23(17)21(26)8-16-7-19(24(27)30)25(31)28-22(16)11-26/h3,6-7,9,15,17,21,23H,4-5,8,10-13H2,1-2H3,(H2,27,30)(H,28,31)/t17?,21-,23+,26+/m0/s1
InChIKeyAKWWDCVQHPMQDT-WGWLEXKZSA-N
MW433.55 g/mol
LogP2.56
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-carboxamide

(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-carboxamide (PubChem CID 90231105) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 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-carboxamide.

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-carboxamide
PubChem CID90231105
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
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-carboxamide
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=O)cc4C[C@H]2[C@H]2C(CN2CC2CC2)C3)c1
InChIInChI=1S/C26H31N3O3/c1-14-3-6-18(32-2)9-20(14)26-10-17-13-29(12-15-4-5-15)23(17)21(26)8-16-7-19(24(27)30)25(31)28-22(16)11-26/h3,6-7,9,15,17,21,23H,4-5,8,10-13H2,1-2H3,(H2,27,30)(H,28,31)/t17?,21-,23+,26+/m0/s1
InChIKeyAKWWDCVQHPMQDT-WGWLEXKZSA-N
XLogP2.56
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.56
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-carboxamide with MolForge

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Related Compounds

methyl (1S,10R)-19-(cyclopropylmethyl)-13-methoxy-6-oxo-7,19-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,11(16),12,14-pentaene-5-carboxylate
CID 137662350
(1S,10R)-19-(cyclopropylmethyl)-13-methoxy-6-oxo-7,19-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,11(16),12,14-pentaene-5-carboxamide
CID 137662352
(1S,10R,11S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231071
(1S,10R,11S)-N-(2-amino-2-oxoethyl)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231081
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231086
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231116
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231121
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-dimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231122
methyl (1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate
CID 90231268
(1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231279
(1R,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 90231281
(1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231286

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-carboxamide?
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-carboxamide (CID 90231105) 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-carboxamide.
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-carboxamide?
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-carboxamide is COc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=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-carboxamide?
The InChIKey is AKWWDCVQHPMQDT-WGWLEXKZSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-14-3-6-18(32-2)9-20(14)26-10-17-13-29(12-15-4-5-15)23(17)21(26)8-16-7-19(24(27)30)25(31)28-22(16)11-26/h3,6-7,9,15,17,21,23H,4-5,8,10-13H2,1-2H3,(H2,27,30)(H,28,31)/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-carboxamide?
(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-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 2.56, 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-carboxamide is sourced from PubChem (CID 90231105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).