2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C27H40N6O3 — CID 21102108

IUPAC2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESNC(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H40N6O3/c28-23(26(35)32-16-8-21(9-17-32)30-12-4-1-5-13-30)18-25(34)31-14-10-22(11-15-31)33-19-20-6-2-3-7-24(20)29-27(33)36/h2-3,6-7,21-23H,1,4-5,8-19,28H2,(H,29,36)
InChIKeyBEYRKOBNSWTVFU-UHFFFAOYSA-N
MW496.66 g/mol
LogP2.22
Rot. Bonds5

About 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 21102108) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID21102108
Molecular FormulaC27H40N6O3
Molecular Weight496.66 g/mol
Exact Mass496.32
IUPAC Name2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESNC(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H40N6O3/c28-23(26(35)32-16-8-21(9-17-32)30-12-4-1-5-13-30)18-25(34)31-14-10-22(11-15-31)33-19-20-6-2-3-7-24(20)29-27(33)36/h2-3,6-7,21-23H,1,4-5,8-19,28H2,(H,29,36)
InChIKeyBEYRKOBNSWTVFU-UHFFFAOYSA-N
XLogP2.22
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide
CID 71055661
phenyl N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
CID 58864407
2-[(6-chloropyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 10258157
1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-phenylethyl)urea
CID 58864251
1-(2,4-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea
CID 58864395
1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(3-ethylphenyl)urea
CID 58864318
2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 21102033
1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea
CID 89327466
N-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71055645
2-[(3,5-dimethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 18321626
(2R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(naphthalen-1-ylmethyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 22945598
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(6-oxo-1H-pyridin-3-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 24863325

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 21102108) is 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is NC(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is BEYRKOBNSWTVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O3/c28-23(26(35)32-16-8-21(9-17-32)30-12-4-1-5-13-30)18-25(34)31-14-10-22(11-15-31)33-19-20-6-2-3-7-24(20)29-27(33)36/h2-3,6-7,21-23H,1,4-5,8-19,28H2,(H,29,36).
What are the key properties of 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 496.66 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 21102108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).