4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one

C21H26N6O2 — CID 168903732

IUPAC4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2c1cc[nH]c(=O)c1
InChIInChI=1S/C21H26N6O2/c22-17(16-3-1-2-4-19(16)28)10-18(21(23)24)26-11-14-5-6-15(12-26)27(14)13-7-8-25-20(29)9-13/h1-4,7-10,14-15,28H,5-6,11-12,22-24H2,(H,25,29)/b17-10-
InChIKeyULTFXFHPCDEPJC-YVLHZVERSA-N
MW394.48 g/mol
LogP0.82
Rot. Bonds4

About 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one

4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one (PubChem CID 168903732) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one
PubChem CID168903732
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2c1cc[nH]c(=O)c1
InChIInChI=1S/C21H26N6O2/c22-17(16-3-1-2-4-19(16)28)10-18(21(23)24)26-11-14-5-6-15(12-26)27(14)13-7-8-25-20(29)9-13/h1-4,7-10,14-15,28H,5-6,11-12,22-24H2,(H,25,29)/b17-10-
InChIKeyULTFXFHPCDEPJC-YVLHZVERSA-N
XLogP0.82
TPSA137.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one (CID 168903732) is 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one is NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2c1cc[nH]c(=O)c1.
What is the InChIKey of 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one?
The InChIKey is ULTFXFHPCDEPJC-YVLHZVERSA-N. The full InChI is InChI=1S/C21H26N6O2/c22-17(16-3-1-2-4-19(16)28)10-18(21(23)24)26-11-14-5-6-15(12-26)27(14)13-7-8-25-20(29)9-13/h1-4,7-10,14-15,28H,5-6,11-12,22-24H2,(H,25,29)/b17-10-.
What are the key properties of 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one?
4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one has a molecular weight of 394.48 g/mol, XLogP of 0.82, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one is sourced from PubChem (CID 168903732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).