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

C28H29N5O3 — CID 10345199

IUPACN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCC1CC1)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C28H29N5O3/c1-2-24(32(18-12-20-10-11-20)27(34)22-13-16-31(36)17-14-22)26-30-25-23(9-6-15-29-25)28(35)33(26)19-21-7-4-3-5-8-21/h3-9,13-17,20,24H,2,10-12,18-19H2,1H3
InChIKeyTZAZICWUMXYNDN-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.87
Rot. Bonds9

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

N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 10345199) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID10345199
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCC1CC1)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C28H29N5O3/c1-2-24(32(18-12-20-10-11-20)27(34)22-13-16-31(36)17-14-22)26-30-25-23(9-6-15-29-25)28(35)33(26)19-21-7-4-3-5-8-21/h3-9,13-17,20,24H,2,10-12,18-19H2,1H3
InChIKeyTZAZICWUMXYNDN-UHFFFAOYSA-N
XLogP3.87
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.87
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-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10367544
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide
CID 10389294
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
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
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
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42711779
N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 10239605
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758307
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
CID 10128383
N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide
CID 118421545

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide (CID 10345199) is N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-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-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide is CCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCC1CC1)C(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is TZAZICWUMXYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-2-24(32(18-12-20-10-11-20)27(34)22-13-16-31(36)17-14-22)26-30-25-23(9-6-15-29-25)28(35)33(26)19-21-7-4-3-5-8-21/h3-9,13-17,20,24H,2,10-12,18-19H2,1H3.
What are the key properties of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide?
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.87, 9 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-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 10345199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).