2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

C27H36N4O3 — CID 137218689

IUPAC2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESC=C/C(=C\N(C)C(C)C)C(=O)C1CCN(C(=O)C[C@H](C)Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C27H36N4O3/c1-6-20(17-30(5)18(2)3)26(33)21-11-13-31(14-12-21)25(32)16-19(4)15-24-28-23-10-8-7-9-22(23)27(34)29-24/h6-10,17-19,21H,1,11-16H2,2-5H3,(H,28,29,34)/b20-17+/t19-/m1/s1
InChIKeyVXVIFLNZUFYYDX-WENBPLFZSA-N
MW464.61 g/mol
LogP3.71
Rot. Bonds9

About 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (PubChem CID 137218689) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
PubChem CID137218689
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESC=C/C(=C\N(C)C(C)C)C(=O)C1CCN(C(=O)C[C@H](C)Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C27H36N4O3/c1-6-20(17-30(5)18(2)3)26(33)21-11-13-31(14-12-21)25(32)16-19(4)15-24-28-23-10-8-7-9-22(23)27(34)29-24/h6-10,17-19,21H,1,11-16H2,2-5H3,(H,28,29,34)/b20-17+/t19-/m1/s1
InChIKeyVXVIFLNZUFYYDX-WENBPLFZSA-N
XLogP3.71
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 137218698
1-ethylsulfonyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 135903946
methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate
CID 137239823
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
2-(2-methylpentyl)-3H-quinazolin-4-one
CID 136798516
2-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 137309600
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
(3R)-N-(furan-2-ylmethyl)-3-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135624113
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 135962185

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (CID 137218689) is 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is C=C/C(=C\N(C)C(C)C)C(=O)C1CCN(C(=O)C[C@H](C)Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The InChIKey is VXVIFLNZUFYYDX-WENBPLFZSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-20(17-30(5)18(2)3)26(33)21-11-13-31(14-12-21)25(32)16-19(4)15-24-28-23-10-8-7-9-22(23)27(34)29-24/h6-10,17-19,21H,1,11-16H2,2-5H3,(H,28,29,34)/b20-17+/t19-/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one has a molecular weight of 464.61 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137218689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).