7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide

C20H19N5O4 — CID 123809368

IUPAC7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2[nH]c(=O)n3c2c1OCC3(C(N)=O)c1ccccn1
InChIInChI=1S/C20H19N5O4/c1-10(21)15(11(2)26)12-6-7-13-16-17(12)29-9-20(18(22)27,25(16)19(28)24-13)14-5-3-4-8-23-14/h3-8,15,21H,9H2,1-2H3,(H2,22,27)(H,24,28)/b21-10+
InChIKeyCNSWENHQSBTWIG-UFFVCSGVSA-N
MW393.40 g/mol
LogP1.06
Rot. Bonds5

About 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide

7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide (PubChem CID 123809368) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide.

Molecular Properties

Compound Name7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide
PubChem CID123809368
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2[nH]c(=O)n3c2c1OCC3(C(N)=O)c1ccccn1
InChIInChI=1S/C20H19N5O4/c1-10(21)15(11(2)26)12-6-7-13-16-17(12)29-9-20(18(22)27,25(16)19(28)24-13)14-5-3-4-8-23-14/h3-8,15,21H,9H2,1-2H3,(H2,22,27)(H,24,28)/b21-10+
InChIKeyCNSWENHQSBTWIG-UFFVCSGVSA-N
XLogP1.06
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
The IUPAC name of 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide (CID 123809368) is 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide.
What is the SMILES notation for 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
The canonical SMILES for 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide is [H]/N=C(\C)C(C(C)=O)c1ccc2[nH]c(=O)n3c2c1OCC3(C(N)=O)c1ccccn1.
What is the InChIKey of 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
The InChIKey is CNSWENHQSBTWIG-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-10(21)15(11(2)26)12-6-7-13-16-17(12)29-9-20(18(22)27,25(16)19(28)24-13)14-5-3-4-8-23-14/h3-8,15,21H,9H2,1-2H3,(H2,22,27)(H,24,28)/b21-10+.
What are the key properties of 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-imino-4-oxopentan-3-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide is sourced from PubChem (CID 123809368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).