5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one

C25H29N5O3 — CID 139398214

IUPAC5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(=O)[nH]c3)ccc21
InChIInChI=1S/C25H29N5O3/c1-16(31)29-10-8-22(28-20-14-33-15-20)21(13-29)25(26)30-9-2-3-18-11-17(4-6-23(18)30)19-5-7-24(32)27-12-19/h4-7,11-12,20,26,28H,2-3,8-10,13-15H2,1H3,(H,27,32)/b26-25+
InChIKeyYGYHPJKKDJEGTB-OCEACIFDSA-N
MW447.54 g/mol
LogP2.27
Rot. Bonds4

About 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one

5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one (PubChem CID 139398214) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one
PubChem CID139398214
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(=O)[nH]c3)ccc21
InChIInChI=1S/C25H29N5O3/c1-16(31)29-10-8-22(28-20-14-33-15-20)21(13-29)25(26)30-9-2-3-18-11-17(4-6-23(18)30)19-5-7-24(32)27-12-19/h4-7,11-12,20,26,28H,2-3,8-10,13-15H2,1H3,(H,27,32)/b26-25+
InChIKeyYGYHPJKKDJEGTB-OCEACIFDSA-N
XLogP2.27
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-9-[1-(4-methylanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709718
9-[(2-Methylanilino)methyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179692
9-[(4-Methylanilino)methyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179694
N-(2-methylphenyl)-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide
CID 122179712
N-(4-methylphenyl)-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide
CID 122179714
10-Ethyl-7-methyl-2-morpholin-4-ylpyrimido[4,5-b]quinolin-4-one
CID 44424510
9-[1-(4-Fluoro-2-methylanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 66839585
1-[5-[6-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398676
1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145105815
1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 177975357
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 3194689
N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6-(4-morpholinylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 26275887

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one (CID 139398214) is 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(=O)[nH]c3)ccc21.
What is the InChIKey of 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one?
The InChIKey is YGYHPJKKDJEGTB-OCEACIFDSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16(31)29-10-8-22(28-20-14-33-15-20)21(13-29)25(26)30-9-2-3-18-11-17(4-6-23(18)30)19-5-7-24(32)27-12-19/h4-7,11-12,20,26,28H,2-3,8-10,13-15H2,1H3,(H,27,32)/b26-25+.
What are the key properties of 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one?
5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one has a molecular weight of 447.54 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-acetyl-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 139398214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).