(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine

C25H30N4O2S — CID 124811638

IUPAC(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine
SMILESCc1nc(N2CCC[C@@H](N[C@H]3CCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C25H30N4O2S/c1-17-21-11-10-20(32(2,30)31)16-24(21)28-25(26-17)29-14-5-7-19(13-15-29)27-23-12-9-18-6-3-4-8-22(18)23/h3-4,6,8,10-11,16,19,23,27H,5,7,9,12-15H2,1-2H3/t19-,23+/m1/s1
InChIKeyUAPDACDHYWIHQF-XXBNENTESA-N
MW450.61 g/mol
LogP3.98
Rot. Bonds4

About (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine

(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine (PubChem CID 124811638) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine.

Molecular Properties

Compound Name(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine
PubChem CID124811638
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine
SMILESCc1nc(N2CCC[C@@H](N[C@H]3CCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C25H30N4O2S/c1-17-21-11-10-20(32(2,30)31)16-24(21)28-25(26-17)29-14-5-7-19(13-15-29)27-23-12-9-18-6-3-4-8-22(18)23/h3-4,6,8,10-11,16,19,23,27H,5,7,9,12-15H2,1-2H3/t19-,23+/m1/s1
InChIKeyUAPDACDHYWIHQF-XXBNENTESA-N
XLogP3.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine?
The IUPAC name of (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine (CID 124811638) is (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine.
What is the SMILES notation for (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine?
The canonical SMILES for (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine is Cc1nc(N2CCC[C@@H](N[C@H]3CCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine?
The InChIKey is UAPDACDHYWIHQF-XXBNENTESA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-21-11-10-20(32(2,30)31)16-24(21)28-25(26-17)29-14-5-7-19(13-15-29)27-23-12-9-18-6-3-4-8-22(18)23/h3-4,6,8,10-11,16,19,23,27H,5,7,9,12-15H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine?
(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine has a molecular weight of 450.61 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine is sourced from PubChem (CID 124811638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).