[amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium

C25H27N4O4+ — CID 4631609

IUPAC[amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium
SMILESCOC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1
InChIKeyPFGVNLZDWRZPJW-UHFFFAOYSA-O
MW447.52 g/mol
LogP0.60
Rot. Bonds8

About [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium

[amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium (PubChem CID 4631609) has the molecular formula C25H27N4O4+ and a molecular weight of 447.52 g/mol. Its IUPAC name is [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium
PubChem CID4631609
Molecular FormulaC25H27N4O4+
Molecular Weight447.52 g/mol
Exact Mass447.20
IUPAC Name[amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium
SMILESCOC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1
InChIKeyPFGVNLZDWRZPJW-UHFFFAOYSA-O
XLogP0.60
TPSA133.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium with MolForge

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Related Compounds

Otamixaban
CID 5496659
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-yl-benzoylamino)-butyric acid methyl ester
CID 10094219
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-yl-benzoylamino)-butyric acid methyl ester
CID 44291046
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-2-yl)benzoyl]amino]butanoate
CID 44291050
3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44291049
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 20707887
4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44290569
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester
CID 44291034
3''-Methyl-biphenyl-4-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 14570078
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 44290560
N-(3-hydroxy-1-phenylpropyl)-4-pyridin-4-ylbenzamide
CID 49830500

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium (CID 4631609) is [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium is COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium?
The InChIKey is PFGVNLZDWRZPJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1.
What are the key properties of [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium?
[amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium has a molecular weight of 447.52 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium is sourced from PubChem (CID 4631609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).