3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol

C23H27N5OS — CID 166671658

IUPAC3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(N3CCC(O)(CN)C3)c2c1
InChIInChI=1S/C23H27N5OS/c1-16-6-7-19-18(12-16)21(28-9-8-23(29,14-24)15-28)26-22(25-19)27-10-11-30-20-5-3-2-4-17(20)13-27/h2-7,12,29H,8-11,13-15,24H2,1H3
InChIKeyQAZKXLZTQJDODT-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.95
Rot. Bonds3

About 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol

3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol (PubChem CID 166671658) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol
PubChem CID166671658
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(N3CCC(O)(CN)C3)c2c1
InChIInChI=1S/C23H27N5OS/c1-16-6-7-19-18(12-16)21(28-9-8-23(29,14-24)15-28)26-22(25-19)27-10-11-30-20-5-3-2-4-17(20)13-27/h2-7,12,29H,8-11,13-15,24H2,1H3
InChIKeyQAZKXLZTQJDODT-UHFFFAOYSA-N
XLogP2.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol (CID 166671658) is 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol is Cc1ccc2nc(N3CCSc4ccccc4C3)nc(N3CCC(O)(CN)C3)c2c1.
What is the InChIKey of 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol?
The InChIKey is QAZKXLZTQJDODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-16-6-7-19-18(12-16)21(28-9-8-23(29,14-24)15-28)26-22(25-19)27-10-11-30-20-5-3-2-4-17(20)13-27/h2-7,12,29H,8-11,13-15,24H2,1H3.
What are the key properties of 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol?
3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol has a molecular weight of 421.57 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 166671658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).