[(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

C22H26N4O3S — CID 95803145

IUPAC[(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESC[C@@]12CCCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)[C@@H]1CCc1cncnc12
InChIInChI=1S/C22H26N4O3S/c1-22-9-3-10-25(19(22)7-5-17-13-23-14-24-20(17)22)21(27)16-4-6-18-15(12-16)8-11-26(18)30(2,28)29/h4,6,12-14,19H,3,5,7-11H2,1-2H3/t19-,22-/m1/s1
InChIKeyBTTCHPQUJBRWBP-DENIHFKCSA-N
MW426.54 g/mol
LogP2.31
Rot. Bonds2

About [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

[(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (PubChem CID 95803145) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.

Molecular Properties

Compound Name[(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
PubChem CID95803145
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name[(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESC[C@@]12CCCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)[C@@H]1CCc1cncnc12
InChIInChI=1S/C22H26N4O3S/c1-22-9-3-10-25(19(22)7-5-17-13-23-14-24-20(17)22)21(27)16-4-6-18-15(12-16)8-11-26(18)30(2,28)29/h4,6,12-14,19H,3,5,7-11H2,1-2H3/t19-,22-/m1/s1
InChIKeyBTTCHPQUJBRWBP-DENIHFKCSA-N
XLogP2.31
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone 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

1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355681
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
[(2R,5R)-2,5-dimethylmorpholin-4-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 94021130
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
(3-aminopiperidin-1-yl)-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119378639
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 119435372
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119435371
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210660
N-[2-(cycloheptylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119619904
1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 128595759

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The IUPAC name of [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (CID 95803145) is [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.
What is the SMILES notation for [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The canonical SMILES for [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is C[C@@]12CCCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)[C@@H]1CCc1cncnc12.
What is the InChIKey of [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The InChIKey is BTTCHPQUJBRWBP-DENIHFKCSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-22-9-3-10-25(19(22)7-5-17-13-23-14-24-20(17)22)21(27)16-4-6-18-15(12-16)8-11-26(18)30(2,28)29/h4,6,12-14,19H,3,5,7-11H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
[(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone has a molecular weight of 426.54 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-10a-methyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is sourced from PubChem (CID 95803145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).