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

C27H32N2O5 — CID 90231268

IUPACmethyl (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
SMILESCOC(=O)c1cc2c([nH]c1=O)C[C@@]1(c3cc(OC)ccc3C)CC3CN(CC4CC4)[C@H]3[C@]1(O)C2
InChIInChI=1S/C27H32N2O5/c1-15-4-7-19(33-2)9-21(15)26-10-18-14-29(13-16-5-6-16)23(18)27(26,32)11-17-8-20(25(31)34-3)24(30)28-22(17)12-26/h4,7-9,16,18,23,32H,5-6,10-14H2,1-3H3,(H,28,30)/t18?,23-,26-,27-/m1/s1
InChIKeyMAIRXVAJKCEUGM-AKRSGZAISA-N
MW464.56 g/mol
LogP2.36
Rot. Bonds5

About 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

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 (PubChem CID 90231268) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90231268
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namemethyl (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
SMILESCOC(=O)c1cc2c([nH]c1=O)C[C@@]1(c3cc(OC)ccc3C)CC3CN(CC4CC4)[C@H]3[C@]1(O)C2
InChIInChI=1S/C27H32N2O5/c1-15-4-7-19(33-2)9-21(15)26-10-18-14-29(13-16-5-6-16)23(18)27(26,32)11-17-8-20(25(31)34-3)24(30)28-22(17)12-26/h4,7-9,16,18,23,32H,5-6,10-14H2,1-3H3,(H,28,30)/t18?,23-,26-,27-/m1/s1
InChIKeyMAIRXVAJKCEUGM-AKRSGZAISA-N
XLogP2.36
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(1R,10S,11R)-12-(2-fluoroethyl)-10-hydroxy-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 90231120
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231336
(1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-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 90231077
(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
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(morpholine-4-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231108
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-N,N,12-trimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231114
(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
methyl (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-carboxylate
CID 90231119
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc2c([nH]c1=O)C[C@@]1(c3cc(OC)ccc3C)CC3CN(CC4CC4)[C@H]3[C@]1(O)C2.
What is the InChIKey of 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?
The InChIKey is MAIRXVAJKCEUGM-AKRSGZAISA-N. The full InChI is InChI=1S/C27H32N2O5/c1-15-4-7-19(33-2)9-21(15)26-10-18-14-29(13-16-5-6-16)23(18)27(26,32)11-17-8-20(25(31)34-3)24(30)28-22(17)12-26/h4,7-9,16,18,23,32H,5-6,10-14H2,1-3H3,(H,28,30)/t18?,23-,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90231268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).