(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

C26H31N3O5 — CID 90231108

IUPAC(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
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCOCC4)cc3C[C@@]1(O)[C@H]1C(CN1C)C2
InChIInChI=1S/C26H31N3O5/c1-15-3-4-18(30)10-20(15)25-11-17-14-28(2)22(17)26(25,33)12-16-9-19(23(31)27-21(16)13-25)24(32)29-5-7-34-8-6-29/h3-4,9-10,17,22,30,33H,5-8,11-14H2,1-2H3,(H,27,31)/t17?,22-,25-,26-/m1/s1
InChIKeyLPAIQLVSUBEDPO-DFPYSMAISA-N
MW465.55 g/mol
LogP0.96
Rot. Bonds2

About (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

(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 (PubChem CID 90231108) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90231108
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(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
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCOCC4)cc3C[C@@]1(O)[C@H]1C(CN1C)C2
InChIInChI=1S/C26H31N3O5/c1-15-3-4-18(30)10-20(15)25-11-17-14-28(2)22(17)26(25,33)12-16-9-19(23(31)27-21(16)13-25)24(32)29-5-7-34-8-6-29/h3-4,9-10,17,22,30,33H,5-8,11-14H2,1-2H3,(H,27,31)/t17?,22-,25-,26-/m1/s1
InChIKeyLPAIQLVSUBEDPO-DFPYSMAISA-N
XLogP0.96
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-carbohydrazide
CID 90231280
(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
12-(2-Fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 123293316
(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489859
(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
(1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-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 90231078
(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
(1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231094
(1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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 90231096
(2S)-1-[(1R,10S,11R)-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-carbonyl]pyrrolidine-2-carboxamide
CID 90231097
(2S)-2-[[(1R,10S,11R)-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-carbonyl]amino]butanediamide
CID 90231098

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCOCC4)cc3C[C@@]1(O)[C@H]1C(CN1C)C2.
What is the InChIKey of (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?
The InChIKey is LPAIQLVSUBEDPO-DFPYSMAISA-N. The full InChI is InChI=1S/C26H31N3O5/c1-15-3-4-18(30)10-20(15)25-11-17-14-28(2)22(17)26(25,33)12-16-9-19(23(31)27-21(16)13-25)24(32)29-5-7-34-8-6-29/h3-4,9-10,17,22,30,33H,5-8,11-14H2,1-2H3,(H,27,31)/t17?,22-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.55 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90231108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).