(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

C33H35N3O3 — CID 90231283

IUPAC(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-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)N4Cc5ccccc5C4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C33H35N3O3/c1-19-6-9-25(37)12-27(19)33-13-24-18-35(15-20-7-8-20)30(24)28(33)11-23-10-26(31(38)34-29(23)14-33)32(39)36-16-21-4-2-3-5-22(21)17-36/h2-6,9-10,12,20,24,28,30,37H,7-8,11,13-18H2,1H3,(H,34,38)/t24?,28-,30+,33+/m0/s1
InChIKeyNCUPPCAOZRNUCF-OSDQTFSBSA-N
MW521.66 g/mol
LogP4.31
Rot. Bonds4

About (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (PubChem CID 90231283) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.

Molecular Properties

Compound Name(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
PubChem CID90231283
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-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)N4Cc5ccccc5C4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C33H35N3O3/c1-19-6-9-25(37)12-27(19)33-13-24-18-35(15-20-7-8-20)30(24)28(33)11-23-10-26(31(38)34-29(23)14-33)32(39)36-16-21-4-2-3-5-22(21)17-36/h2-6,9-10,12,20,24,28,30,37H,7-8,11,13-18H2,1H3,(H,34,38)/t24?,28-,30+,33+/m0/s1
InChIKeyNCUPPCAOZRNUCF-OSDQTFSBSA-N
XLogP4.31
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (CID 90231283) is (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.
What is the SMILES notation for (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The canonical SMILES for (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-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)N4Cc5ccccc5C4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The InChIKey is NCUPPCAOZRNUCF-OSDQTFSBSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-19-6-9-25(37)12-27(19)33-13-24-18-35(15-20-7-8-20)30(24)28(33)11-23-10-26(31(38)34-29(23)14-33)32(39)36-16-21-4-2-3-5-22(21)17-36/h2-6,9-10,12,20,24,28,30,37H,7-8,11,13-18H2,1H3,(H,34,38)/t24?,28-,30+,33+/m0/s1.
What are the key properties of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one has a molecular weight of 521.66 g/mol, XLogP of 4.31, 4 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)-6-(1,3-dihydroisoindole-2-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is sourced from PubChem (CID 90231283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).