N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide

C18H17N5O4 — CID 153385262

IUPACN-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
SMILESNC(=O)C(=O)C(CC1=CC=CC1O)NC(=O)c1cncn1-c1ccccn1
InChIInChI=1S/C18H17N5O4/c19-17(26)16(25)12(8-11-4-3-5-14(11)24)22-18(27)13-9-20-10-23(13)15-6-1-2-7-21-15/h1-7,9-10,12,14,24H,8H2,(H2,19,26)(H,22,27)
InChIKeyKKXOEDLLLSYLEX-UHFFFAOYSA-N
MW367.37 g/mol
LogP-0.33
Rot. Bonds7

About N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide

N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide (PubChem CID 153385262) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
PubChem CID153385262
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC NameN-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
SMILESNC(=O)C(=O)C(CC1=CC=CC1O)NC(=O)c1cncn1-c1ccccn1
InChIInChI=1S/C18H17N5O4/c19-17(26)16(25)12(8-11-4-3-5-14(11)24)22-18(27)13-9-20-10-23(13)15-6-1-2-7-21-15/h1-7,9-10,12,14,24H,8H2,(H2,19,26)(H,22,27)
InChIKeyKKXOEDLLLSYLEX-UHFFFAOYSA-N
XLogP-0.33
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
The IUPAC name of N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide (CID 153385262) is N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide is NC(=O)C(=O)C(CC1=CC=CC1O)NC(=O)c1cncn1-c1ccccn1.
What is the InChIKey of N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
The InChIKey is KKXOEDLLLSYLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c19-17(26)16(25)12(8-11-4-3-5-14(11)24)22-18(27)13-9-20-10-23(13)15-6-1-2-7-21-15/h1-7,9-10,12,14,24H,8H2,(H2,19,26)(H,22,27).
What are the key properties of N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide has a molecular weight of 367.37 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 153385262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).