N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide

C26H25N5O3 — CID 10389294

IUPACN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(C(=O)c1cc[n+]([O-])cc1)C1CC1
InChIInChI=1S/C26H25N5O3/c1-2-22(31(20-10-11-20)25(32)19-12-15-29(34)16-13-19)24-28-23-21(9-6-14-27-23)26(33)30(24)17-18-7-4-3-5-8-18/h3-9,12-16,20,22H,2,10-11,17H2,1H3
InChIKeyXPWXTXNXNGAUSN-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.23
Rot. Bonds7

About N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide

N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 10389294) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID10389294
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(C(=O)c1cc[n+]([O-])cc1)C1CC1
InChIInChI=1S/C26H25N5O3/c1-2-22(31(20-10-11-20)25(32)19-12-15-29(34)16-13-19)24-28-23-21(9-6-14-27-23)26(33)30(24)17-18-7-4-3-5-8-18/h3-9,12-16,20,22H,2,10-11,17H2,1H3
InChIKeyXPWXTXNXNGAUSN-UHFFFAOYSA-N
XLogP3.23
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide
CID 10345199
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10367544
N-(2-aminoethyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11755427
N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10436721
2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide
CID 10029678
N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 10368854
(2R)-2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-ethylphenyl)butanamide
CID 51468968
3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10127484
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-4-ethyl-N-propylbenzamide
CID 42711389
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42711779
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20879157
1-benzyl-N,N-diethyl-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620018

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide (CID 10389294) is N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide is CCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(C(=O)c1cc[n+]([O-])cc1)C1CC1.
What is the InChIKey of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is XPWXTXNXNGAUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-2-22(31(20-10-11-20)25(32)19-12-15-29(34)16-13-19)24-28-23-21(9-6-14-27-23)26(33)30(24)17-18-7-4-3-5-8-18/h3-9,12-16,20,22H,2,10-11,17H2,1H3.
What are the key properties of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide?
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 10389294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).