N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine

C26H30N4O2S — CID 144525419

IUPACN-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine
SMILESCNC1CN(c2cc(N3CCS(=O)c4ccccc4C3)nc3ccc(C)cc23)CC12COC2
InChIInChI=1S/C26H30N4O2S/c1-18-7-8-21-20(11-18)22(30-14-24(27-2)26(15-30)16-32-17-26)12-25(28-21)29-9-10-33(31)23-6-4-3-5-19(23)13-29/h3-8,11-12,24,27H,9-10,13-17H2,1-2H3
InChIKeySYDNFEUAVCHYCC-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.10
Rot. Bonds3

About N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine

N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine (PubChem CID 144525419) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine.

Molecular Properties

Compound NameN-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine
PubChem CID144525419
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine
SMILESCNC1CN(c2cc(N3CCS(=O)c4ccccc4C3)nc3ccc(C)cc23)CC12COC2
InChIInChI=1S/C26H30N4O2S/c1-18-7-8-21-20(11-18)22(30-14-24(27-2)26(15-30)16-32-17-26)12-25(28-21)29-9-10-33(31)23-6-4-3-5-19(23)13-29/h3-8,11-12,24,27H,9-10,13-17H2,1-2H3
InChIKeySYDNFEUAVCHYCC-UHFFFAOYSA-N
XLogP3.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine?
The IUPAC name of N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine (CID 144525419) is N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine.
What is the SMILES notation for N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine?
The canonical SMILES for N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine is CNC1CN(c2cc(N3CCS(=O)c4ccccc4C3)nc3ccc(C)cc23)CC12COC2.
What is the InChIKey of N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine?
The InChIKey is SYDNFEUAVCHYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-18-7-8-21-20(11-18)22(30-14-24(27-2)26(15-30)16-32-17-26)12-25(28-21)29-9-10-33(31)23-6-4-3-5-19(23)13-29/h3-8,11-12,24,27H,9-10,13-17H2,1-2H3.
What are the key properties of N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine?
N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine has a molecular weight of 462.62 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine is sourced from PubChem (CID 144525419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).