(2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide

C23H24N4O — CID 174115878

IUPAC(2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide
SMILESC=C(/C=C\C(=C/C)C(N)=NO)c1[nH]c2ccc3nccc3c2c2c1CCCC2
InChIInChI=1S/C23H24N4O/c1-3-15(23(24)27-28)9-8-14(2)22-17-7-5-4-6-16(17)21-18-12-13-25-19(18)10-11-20(21)26-22/h3,8-13,26,28H,2,4-7H2,1H3,(H2,24,27)/b9-8-,15-3+
InChIKeyQZYIUCDDXHXIPH-IROFQVOHSA-N
MW372.47 g/mol
LogP4.86
Rot. Bonds4

About (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide

(2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide (PubChem CID 174115878) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide
PubChem CID174115878
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide
SMILESC=C(/C=C\C(=C/C)C(N)=NO)c1[nH]c2ccc3nccc3c2c2c1CCCC2
InChIInChI=1S/C23H24N4O/c1-3-15(23(24)27-28)9-8-14(2)22-17-7-5-4-6-16(17)21-18-12-13-25-19(18)10-11-20(21)26-22/h3,8-13,26,28H,2,4-7H2,1H3,(H2,24,27)/b9-8-,15-3+
InChIKeyQZYIUCDDXHXIPH-IROFQVOHSA-N
XLogP4.86
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide?
The IUPAC name of (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide (CID 174115878) is (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide.
What is the SMILES notation for (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide?
The canonical SMILES for (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide is C=C(/C=C\C(=C/C)C(N)=NO)c1[nH]c2ccc3nccc3c2c2c1CCCC2.
What is the InChIKey of (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide?
The InChIKey is QZYIUCDDXHXIPH-IROFQVOHSA-N. The full InChI is InChI=1S/C23H24N4O/c1-3-15(23(24)27-28)9-8-14(2)22-17-7-5-4-6-16(17)21-18-12-13-25-19(18)10-11-20(21)26-22/h3,8-13,26,28H,2,4-7H2,1H3,(H2,24,27)/b9-8-,15-3+.
What are the key properties of (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide?
(2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide has a molecular weight of 372.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-N'-hydroxy-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)hexa-3,5-dienimidamide is sourced from PubChem (CID 174115878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).