1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

C24H26N4OS — CID 124771666

IUPAC1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc(C)nc2ccccc12
InChIInChI=1S/C24H26N4OS/c1-15-8-9-21-18(12-15)19-13-27(3)11-10-22(19)28(21)23(29)14-30-24-17-6-4-5-7-20(17)25-16(2)26-24/h4-9,12,19,22H,10-11,13-14H2,1-3H3/t19-,22-/m1/s1
InChIKeyWPRFCXGUCIRKHE-DENIHFKCSA-N
MW418.57 g/mol
LogP4.17
Rot. Bonds3

About 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone (PubChem CID 124771666) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
PubChem CID124771666
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc(C)nc2ccccc12
InChIInChI=1S/C24H26N4OS/c1-15-8-9-21-18(12-15)19-13-27(3)11-10-22(19)28(21)23(29)14-30-24-17-6-4-5-7-20(17)25-16(2)26-24/h4-9,12,19,22H,10-11,13-14H2,1-3H3/t19-,22-/m1/s1
InChIKeyWPRFCXGUCIRKHE-DENIHFKCSA-N
XLogP4.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone with MolForge

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Related Compounds

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 16762730
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 16762717
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenazin-1-ylmethanone
CID 4232185
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
8-[2-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 1205261
8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 4214403
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-morpholin-4-ylethanone
CID 51656410

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone (CID 124771666) is 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc(C)nc2ccccc12.
What is the InChIKey of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The InChIKey is WPRFCXGUCIRKHE-DENIHFKCSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-15-8-9-21-18(12-15)19-13-27(3)11-10-22(19)28(21)23(29)14-30-24-17-6-4-5-7-20(17)25-16(2)26-24/h4-9,12,19,22H,10-11,13-14H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone has a molecular weight of 418.57 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 124771666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).