4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid

C23H27N5O5S — CID 71255113

IUPAC4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid
SMILESNCC1(CNc2nc(N3CCS(O)(O)c4ccccc4C3)nc3ccc(C(=O)O)cc23)COC1
InChIInChI=1S/C23H27N5O5S/c24-11-23(13-33-14-23)12-25-20-17-9-15(21(29)30)5-6-18(17)26-22(27-20)28-7-8-34(31,32)19-4-2-1-3-16(19)10-28/h1-6,9,31-32H,7-8,10-14,24H2,(H,29,30)(H,25,26,27)
InChIKeyPTVQJMJBETXEOF-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.84
Rot. Bonds6

About 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid

4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid (PubChem CID 71255113) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid
PubChem CID71255113
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid
SMILESNCC1(CNc2nc(N3CCS(O)(O)c4ccccc4C3)nc3ccc(C(=O)O)cc23)COC1
InChIInChI=1S/C23H27N5O5S/c24-11-23(13-33-14-23)12-25-20-17-9-15(21(29)30)5-6-18(17)26-22(27-20)28-7-8-34(31,32)19-4-2-1-3-16(19)10-28/h1-6,9,31-32H,7-8,10-14,24H2,(H,29,30)(H,25,26,27)
InChIKeyPTVQJMJBETXEOF-UHFFFAOYSA-N
XLogP2.84
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid?
The IUPAC name of 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid (CID 71255113) is 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid.
What is the SMILES notation for 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid?
The canonical SMILES for 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid is NCC1(CNc2nc(N3CCS(O)(O)c4ccccc4C3)nc3ccc(C(=O)O)cc23)COC1.
What is the InChIKey of 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid?
The InChIKey is PTVQJMJBETXEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c24-11-23(13-33-14-23)12-25-20-17-9-15(21(29)30)5-6-18(17)26-22(27-20)28-7-8-34(31,32)19-4-2-1-3-16(19)10-28/h1-6,9,31-32H,7-8,10-14,24H2,(H,29,30)(H,25,26,27).
What are the key properties of 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid?
4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid has a molecular weight of 485.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid is sourced from PubChem (CID 71255113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).