4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one

C23H26N2O3 — CID 146175591

IUPAC4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESCOc1ccc2c(c1)=NC1C(CC3C(=O)C(C(C)C)=CC(O)=C3C)=NCCC=21
InChIInChI=1S/C23H26N2O3/c1-12(2)17-11-21(26)13(3)18(23(17)27)10-20-22-16(7-8-24-20)15-6-5-14(28-4)9-19(15)25-22/h5-6,9,11-12,18,22,26H,7-8,10H2,1-4H3
InChIKeyNVAFNNZVZBCOBR-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.70
Rot. Bonds4

About 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one

4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one (PubChem CID 146175591) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one
PubChem CID146175591
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESCOc1ccc2c(c1)=NC1C(CC3C(=O)C(C(C)C)=CC(O)=C3C)=NCCC=21
InChIInChI=1S/C23H26N2O3/c1-12(2)17-11-21(26)13(3)18(23(17)27)10-20-22-16(7-8-24-20)15-6-5-14(28-4)9-19(15)25-22/h5-6,9,11-12,18,22,26H,7-8,10H2,1-4H3
InChIKeyNVAFNNZVZBCOBR-UHFFFAOYSA-N
XLogP2.70
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohex-2-ene-1,4-dione
CID 161059540
4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 146175596
6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-methyl-5-propan-2-ylcyclohex-2-ene-1,4-dione
CID 156850339
4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
CID 165000504
6-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohex-2-ene-1,4-dione
CID 164779987
N-(cyclopropylmethyl)-2-hydroxy-5-methoxy-N-propan-2-ylbenzamide
CID 54945861
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
N-cyclopropyl-2-hydroxy-5-methoxy-N-(3-methylbutyl)benzamide
CID 115281180
4-hydroxy-2-[(4-methoxyphenyl)methyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613291
3-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-methylpropan-1-ol
CID 83985293
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one (CID 146175591) is 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one is COc1ccc2c(c1)=NC1C(CC3C(=O)C(C(C)C)=CC(O)=C3C)=NCCC=21.
What is the InChIKey of 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one?
The InChIKey is NVAFNNZVZBCOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-12(2)17-11-21(26)13(3)18(23(17)27)10-20-22-16(7-8-24-20)15-6-5-14(28-4)9-19(15)25-22/h5-6,9,11-12,18,22,26H,7-8,10H2,1-4H3.
What are the key properties of 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one?
4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one has a molecular weight of 378.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 146175591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).