[3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate

C33H44N8O4 — CID 143117174

IUPAC[3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1NNN2
InChIInChI=1S/C33H44N8O4/c1-22-19-23(20-27-29(22)37-38-36-27)21-28(30(42)40-15-9-24(10-16-40)39-13-5-2-6-14-39)45-32(44)41-17-11-33(12-18-41)25-7-3-4-8-26(25)34-31(43)35-33/h3-4,7-8,19-20,24,28,36-38H,2,5-6,9-18,21H2,1H3,(H2,34,35,43)
InChIKeyIOALAGDDGQGBRX-UHFFFAOYSA-N
MW616.77 g/mol
LogP3.90
Rot. Bonds5

About [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate

[3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 143117174) has the molecular formula C33H44N8O4 and a molecular weight of 616.77 g/mol. Its IUPAC name is [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
PubChem CID143117174
Molecular FormulaC33H44N8O4
Molecular Weight616.77 g/mol
Exact Mass616.35
IUPAC Name[3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1NNN2
InChIInChI=1S/C33H44N8O4/c1-22-19-23(20-27-29(22)37-38-36-27)21-28(30(42)40-15-9-24(10-16-40)39-13-5-2-6-14-39)45-32(44)41-17-11-33(12-18-41)25-7-3-4-8-26(25)34-31(43)35-33/h3-4,7-8,19-20,24,28,36-38H,2,5-6,9-18,21H2,1H3,(H2,34,35,43)
InChIKeyIOALAGDDGQGBRX-UHFFFAOYSA-N
XLogP3.90
TPSA130.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.77
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

[3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
CID 143117173
[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
CID 59424348
[3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 143117182
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
CID 58977107
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814600
N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
CID 24756856
[3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate;[3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
CID 162082354
[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 157491919
[2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium
CID 143117205
[(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258191
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 71048827
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258301

Frequently Asked Questions

What is the IUPAC name of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate (CID 143117174) is [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate is Cc1cc(CC(OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1NNN2.
What is the InChIKey of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is IOALAGDDGQGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O4/c1-22-19-23(20-27-29(22)37-38-36-27)21-28(30(42)40-15-9-24(10-16-40)39-13-5-2-6-14-39)45-32(44)41-17-11-33(12-18-41)25-7-3-4-8-26(25)34-31(43)35-33/h3-4,7-8,19-20,24,28,36-38H,2,5-6,9-18,21H2,1H3,(H2,34,35,43).
What are the key properties of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?
[3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 616.77 g/mol, XLogP of 3.90, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-methyl-2,3-dihydro-1H-benzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143117174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).