N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide

C35H44N6O3S — CID 70692761

IUPACN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide
SMILESCN1c2ccccc2C(=O)NC12CCN(C(=O)N[C@H](Cc1csc3ccccc13)C(=O)N1CCC(N3CCCCC3)CC1)CC2
InChIInChI=1S/C35H44N6O3S/c1-38-30-11-5-3-10-28(30)32(42)37-35(38)15-21-41(22-16-35)34(44)36-29(23-25-24-45-31-12-6-4-9-27(25)31)33(43)40-19-13-26(14-20-40)39-17-7-2-8-18-39/h3-6,9-12,24,26,29H,2,7-8,13-23H2,1H3,(H,36,44)(H,37,42)/t29-/m1/s1
InChIKeyXQMWQBKWTDUUBP-GDLZYMKVSA-N
MW628.84 g/mol
LogP4.67
Rot. Bonds5

About N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide

N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide (PubChem CID 70692761) has the molecular formula C35H44N6O3S and a molecular weight of 628.84 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide
PubChem CID70692761
Molecular FormulaC35H44N6O3S
Molecular Weight628.84 g/mol
Exact Mass628.32
IUPAC NameN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide
SMILESCN1c2ccccc2C(=O)NC12CCN(C(=O)N[C@H](Cc1csc3ccccc13)C(=O)N1CCC(N3CCCCC3)CC1)CC2
InChIInChI=1S/C35H44N6O3S/c1-38-30-11-5-3-10-28(30)32(42)37-35(38)15-21-41(22-16-35)34(44)36-29(23-25-24-45-31-12-6-4-9-27(25)31)33(43)40-19-13-26(14-20-40)39-17-7-2-8-18-39/h3-6,9-12,24,26,29H,2,7-8,13-23H2,1H3,(H,36,44)(H,37,42)/t29-/m1/s1
InChIKeyXQMWQBKWTDUUBP-GDLZYMKVSA-N
XLogP4.67
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide 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 N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide (CID 70692761) is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide is CN1c2ccccc2C(=O)NC12CCN(C(=O)N[C@H](Cc1csc3ccccc13)C(=O)N1CCC(N3CCCCC3)CC1)CC2.
What is the InChIKey of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide?
The InChIKey is XQMWQBKWTDUUBP-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H44N6O3S/c1-38-30-11-5-3-10-28(30)32(42)37-35(38)15-21-41(22-16-35)34(44)36-29(23-25-24-45-31-12-6-4-9-27(25)31)33(43)40-19-13-26(14-20-40)39-17-7-2-8-18-39/h3-6,9-12,24,26,29H,2,7-8,13-23H2,1H3,(H,36,44)(H,37,42)/t29-/m1/s1.
What are the key properties of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide?
N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide has a molecular weight of 628.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1-methyl-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 70692761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).