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

C33H45N7O3 — CID 58864272

IUPAC(2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione
SMILESO=C(C[C@H](NCc1ccccn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H45N7O3/c41-31(38-18-13-28(14-19-38)40-24-25-8-2-3-10-29(25)36-33(40)43)22-30(35-23-26-9-4-5-15-34-26)32(42)39-20-11-27(12-21-39)37-16-6-1-7-17-37/h2-5,8-10,15,27-28,30,35H,1,6-7,11-14,16-24H2,(H,36,43)/t30-/m0/s1
InChIKeyORVXFNWYROSDGX-PMERELPUSA-N
MW587.77 g/mol
LogP3.45
Rot. Bonds8

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

(2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione (PubChem CID 58864272) has the molecular formula C33H45N7O3 and a molecular weight of 587.77 g/mol. Its IUPAC name is (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione
PubChem CID58864272
Molecular FormulaC33H45N7O3
Molecular Weight587.77 g/mol
Exact Mass587.36
IUPAC Name(2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione
SMILESO=C(C[C@H](NCc1ccccn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H45N7O3/c41-31(38-18-13-28(14-19-38)40-24-25-8-2-3-10-29(25)36-33(40)43)22-30(35-23-26-9-4-5-15-34-26)32(42)39-20-11-27(12-21-39)37-16-6-1-7-17-37/h2-5,8-10,15,27-28,30,35H,1,6-7,11-14,16-24H2,(H,36,43)/t30-/m0/s1
InChIKeyORVXFNWYROSDGX-PMERELPUSA-N
XLogP3.45
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(R)-4-(2-oxo-1,2-dihydropyrido[3,4-d]pyrimidin-3(4H)-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 11157626
(R)-4-(2-oxo-1,2-dihydropyrido[3,2-d]pyrimidin-3(4H)-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 11261842
(R)-4-(2-oxo-1,2-dihydropyrido[4,3-d]pyrimidin-3(4H)-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 11330786
(2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 58864479
5-[2-Oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(2-pyridin-2-ylethyl)-1,3-thiazolidin-4-one
CID 59555245
2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide
CID 24790228
3-[3-(Dimethylamino)propyl]-4-pyridin-2-yl-1,4-dihydroquinazolin-2-one
CID 44343663
4-Phenyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,4-dihydroquinazolin-2-one;hydrochloride
CID 45265840
(2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70681261
(2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(quinolin-5-ylamino)butane-1,4-dione
CID 70695973
(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide
CID 122192969
4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea
CID 166629711

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione?
The IUPAC name of (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione (CID 58864272) is (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione.
What is the SMILES notation for (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione?
The canonical SMILES for (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione is O=C(C[C@H](NCc1ccccn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione?
The InChIKey is ORVXFNWYROSDGX-PMERELPUSA-N. The full InChI is InChI=1S/C33H45N7O3/c41-31(38-18-13-28(14-19-38)40-24-25-8-2-3-10-29(25)36-33(40)43)22-30(35-23-26-9-4-5-15-34-26)32(42)39-20-11-27(12-21-39)37-16-6-1-7-17-37/h2-5,8-10,15,27-28,30,35H,1,6-7,11-14,16-24H2,(H,36,43)/t30-/m0/s1.
What are the key properties of (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione?
(2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione has a molecular weight of 587.77 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)-2-(pyridin-2-ylmethylamino)butane-1,4-dione is sourced from PubChem (CID 58864272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).