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

C34H42N6O3S — CID 62705051

IUPACN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIInChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1
InChIKeyJQBAIBGWHDJVCY-GDLZYMKVSA-N
MW614.82 g/mol
LogP5.13
Rot. Bonds5

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

N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide (PubChem CID 62705051) has the molecular formula C34H42N6O3S and a molecular weight of 614.82 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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
PubChem CID62705051
Molecular FormulaC34H42N6O3S
Molecular Weight614.82 g/mol
Exact Mass614.30
IUPAC NameN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIInChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1
InChIKeyJQBAIBGWHDJVCY-GDLZYMKVSA-N
XLogP5.13
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide (CID 62705051) is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide is O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1.
What is the InChIKey of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
The InChIKey is JQBAIBGWHDJVCY-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide has a molecular weight of 614.82 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 62705051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).