[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol

C28H32N4O3 — CID 143198730

IUPAC[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
SMILESC=C/C=C\C(=C/C)COC(N)=O.Cc1ccc2c(N3CCCC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C19H19N3O.C9H13NO2/c1-13-8-9-14-16(12-13)20-18(15-6-2-3-7-17(15)23)21-19(14)22-10-4-5-11-22;1-3-5-6-8(4-2)7-12-9(10)11/h2-3,6-9,12,23H,4-5,10-11H2,1H3;3-6H,1,7H2,2H3,(H2,10,11)/b;6-5-,8-4+
InChIKeyIKTNVCACZYBQLA-WHYVDUFGSA-N
MW472.59 g/mol
LogP5.68
Rot. Bonds6

About [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol

[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol (PubChem CID 143198730) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol.

Molecular Properties

Compound Name[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
PubChem CID143198730
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
SMILESC=C/C=C\C(=C/C)COC(N)=O.Cc1ccc2c(N3CCCC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C19H19N3O.C9H13NO2/c1-13-8-9-14-16(12-13)20-18(15-6-2-3-7-17(15)23)21-19(14)22-10-4-5-11-22;1-3-5-6-8(4-2)7-12-9(10)11/h2-3,6-9,12,23H,4-5,10-11H2,1H3;3-6H,1,7H2,2H3,(H2,10,11)/b;6-5-,8-4+
InChIKeyIKTNVCACZYBQLA-WHYVDUFGSA-N
XLogP5.68
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
The IUPAC name of [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol (CID 143198730) is [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol.
What is the SMILES notation for [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
The canonical SMILES for [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol is C=C/C=C\C(=C/C)COC(N)=O.Cc1ccc2c(N3CCCC3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
The InChIKey is IKTNVCACZYBQLA-WHYVDUFGSA-N. The full InChI is InChI=1S/C19H19N3O.C9H13NO2/c1-13-8-9-14-16(12-13)20-18(15-6-2-3-7-17(15)23)21-19(14)22-10-4-5-11-22;1-3-5-6-8(4-2)7-12-9(10)11/h2-3,6-9,12,23H,4-5,10-11H2,1H3;3-6H,1,7H2,2H3,(H2,10,11)/b;6-5-,8-4+.
What are the key properties of [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol has a molecular weight of 472.59 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbamate;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol is sourced from PubChem (CID 143198730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).