(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

C36H45N7O3 — CID 70695973

IUPAC(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
SMILESO=C(C[C@H](Nc1cccc2ncccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H45N7O3/c44-34(41-20-15-28(16-21-41)43-25-26-8-2-3-10-30(26)39-36(43)46)24-33(38-32-12-6-11-31-29(32)9-7-17-37-31)35(45)42-22-13-27(14-23-42)40-18-4-1-5-19-40/h2-3,6-12,17,27-28,33,38H,1,4-5,13-16,18-25H2,(H,39,46)/t33-/m0/s1
InChIKeyWQYLVHDJIHVFJA-XIFFEERXSA-N
MW623.80 g/mol
LogP4.92
Rot. Bonds7

About (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

(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 (PubChem CID 70695973) has the molecular formula C36H45N7O3 and a molecular weight of 623.80 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-(quinolin-5-ylamino)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-(quinolin-5-ylamino)butane-1,4-dione
PubChem CID70695973
Molecular FormulaC36H45N7O3
Molecular Weight623.80 g/mol
Exact Mass623.36
IUPAC Name(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
SMILESO=C(C[C@H](Nc1cccc2ncccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H45N7O3/c44-34(41-20-15-28(16-21-41)43-25-26-8-2-3-10-30(26)39-36(43)46)24-33(38-32-12-6-11-31-29(32)9-7-17-37-31)35(45)42-22-13-27(14-23-42)40-18-4-1-5-19-40/h2-3,6-12,17,27-28,33,38H,1,4-5,13-16,18-25H2,(H,39,46)/t33-/m0/s1
InChIKeyWQYLVHDJIHVFJA-XIFFEERXSA-N
XLogP4.92
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 54.92
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-(quinolin-5-ylamino)butane-1,4-dione with MolForge

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Related Compounds

(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 56657801
(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)-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
(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
N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 71663862
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide
CID 10032517
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(5-quinolinylmethyl)acetamide
CID 16189098
1-(1-Benzylpiperidin-4-yl)-3-quinolin-4-ylurea;hydrochloride
CID 44533798
1-[1-(2-Phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride
CID 44533864
1-(1-(1-(quinolin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49865285
(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
N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 73348797

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-(quinolin-5-ylamino)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-(quinolin-5-ylamino)butane-1,4-dione (CID 70695973) is (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.
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-(quinolin-5-ylamino)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-(quinolin-5-ylamino)butane-1,4-dione is O=C(C[C@H](Nc1cccc2ncccc12)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-(quinolin-5-ylamino)butane-1,4-dione?
The InChIKey is WQYLVHDJIHVFJA-XIFFEERXSA-N. The full InChI is InChI=1S/C36H45N7O3/c44-34(41-20-15-28(16-21-41)43-25-26-8-2-3-10-30(26)39-36(43)46)24-33(38-32-12-6-11-31-29(32)9-7-17-37-31)35(45)42-22-13-27(14-23-42)40-18-4-1-5-19-40/h2-3,6-12,17,27-28,33,38H,1,4-5,13-16,18-25H2,(H,39,46)/t33-/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-(quinolin-5-ylamino)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-(quinolin-5-ylamino)butane-1,4-dione has a molecular weight of 623.80 g/mol, XLogP of 4.92, 7 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-(quinolin-5-ylamino)butane-1,4-dione is sourced from PubChem (CID 70695973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).