(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

C24H25N3O3 — CID 91932663

IUPAC(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCCCCn1c(O)c2n(c1=O)[C@@H](c1ccccc1OC)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H25N3O3/c1-3-4-13-26-23(28)19-14-17-15-9-5-7-11-18(15)25-21(17)22(27(19)24(26)29)16-10-6-8-12-20(16)30-2/h5-12,22,25,28H,3-4,13-14H2,1-2H3/t22-/m0/s1
InChIKeyYUMAARHWRHLSLB-QFIPXVFZSA-N
MW403.48 g/mol
LogP4.19
Rot. Bonds5

About (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (PubChem CID 91932663) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.

Molecular Properties

Compound Name(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
PubChem CID91932663
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCCCCn1c(O)c2n(c1=O)[C@@H](c1ccccc1OC)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H25N3O3/c1-3-4-13-26-23(28)19-14-17-15-9-5-7-11-18(15)25-21(17)22(27(19)24(26)29)16-10-6-8-12-20(16)30-2/h5-12,22,25,28H,3-4,13-14H2,1-2H3/t22-/m0/s1
InChIKeyYUMAARHWRHLSLB-QFIPXVFZSA-N
XLogP4.19
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one with MolForge

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Related Compounds

(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 54302296
(10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91899474
(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91936065
(10S)-14-hydroxy-10-(4-methoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 54168841
(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione
CID 91937108
6-hexyl-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4302701
(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91900416
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824

Frequently Asked Questions

What is the IUPAC name of (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The IUPAC name of (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (CID 91932663) is (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.
What is the SMILES notation for (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The canonical SMILES for (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is CCCCn1c(O)c2n(c1=O)[C@@H](c1ccccc1OC)c1[nH]c3ccccc3c1C2.
What is the InChIKey of (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The InChIKey is YUMAARHWRHLSLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-4-13-26-23(28)19-14-17-15-9-5-7-11-18(15)25-21(17)22(27(19)24(26)29)16-10-6-8-12-20(16)30-2/h5-12,22,25,28H,3-4,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one has a molecular weight of 403.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is sourced from PubChem (CID 91932663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).