(NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine

C23H31ClN4O2 — CID 137246196

IUPAC(NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine
SMILESC/C=C\C(=C(\Cl)CC)C1C/C(=N\O)[C@@H]2C=N/C(=N\CCOC3C=CC=CC3)NC2C1
InChIInChI=1S/C23H31ClN4O2/c1-3-8-18(20(24)4-2)16-13-21-19(22(14-16)28-29)15-26-23(27-21)25-11-12-30-17-9-6-5-7-10-17/h3,5-9,15-17,19,21,29H,4,10-14H2,1-2H3,(H,25,27)/b8-3-,20-18-,28-22+/t16?,17?,19-,21?/m1/s1
InChIKeyHZDBVHKYNFPHLQ-AQFCWLAISA-N
MW430.98 g/mol
LogP4.62
Rot. Bonds7

About (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine

(NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine (PubChem CID 137246196) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine
PubChem CID137246196
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name(NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine
SMILESC/C=C\C(=C(\Cl)CC)C1C/C(=N\O)[C@@H]2C=N/C(=N\CCOC3C=CC=CC3)NC2C1
InChIInChI=1S/C23H31ClN4O2/c1-3-8-18(20(24)4-2)16-13-21-19(22(14-16)28-29)15-26-23(27-21)25-11-12-30-17-9-6-5-7-10-17/h3,5-9,15-17,19,21,29H,4,10-14H2,1-2H3,(H,25,27)/b8-3-,20-18-,28-22+/t16?,17?,19-,21?/m1/s1
InChIKeyHZDBVHKYNFPHLQ-AQFCWLAISA-N
XLogP4.62
TPSA78.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine (CID 137246196) is (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine is C/C=C\C(=C(\Cl)CC)C1C/C(=N\O)[C@@H]2C=N/C(=N\CCOC3C=CC=CC3)NC2C1.
What is the InChIKey of (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine?
The InChIKey is HZDBVHKYNFPHLQ-AQFCWLAISA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-3-8-18(20(24)4-2)16-13-21-19(22(14-16)28-29)15-26-23(27-21)25-11-12-30-17-9-6-5-7-10-17/h3,5-9,15-17,19,21,29H,4,10-14H2,1-2H3,(H,25,27)/b8-3-,20-18-,28-22+/t16?,17?,19-,21?/m1/s1.
What are the key properties of (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine?
(NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine has a molecular weight of 430.98 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine is sourced from PubChem (CID 137246196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).