N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide

C25H30N6O3 — CID 71716562

IUPACN-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide
SMILESC=CCn1c(NCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)NCc3cnc[nH]3)ccc1-2
InChIInChI=1S/C25H30N6O3/c1-5-9-31-23(33)20-21(30-24(31)27-8-10-34-4)19-7-6-16(11-17(19)12-25(20,2)3)22(32)28-14-18-13-26-15-29-18/h5-7,11,13,15H,1,8-10,12,14H2,2-4H3,(H,26,29)(H,27,30)(H,28,32)
InChIKeyIVAKAESNVNJCLY-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.64
Rot. Bonds9

About N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide

N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide (PubChem CID 71716562) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide
PubChem CID71716562
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC NameN-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide
SMILESC=CCn1c(NCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)NCc3cnc[nH]3)ccc1-2
InChIInChI=1S/C25H30N6O3/c1-5-9-31-23(33)20-21(30-24(31)27-8-10-34-4)19-7-6-16(11-17(19)12-25(20,2)3)22(32)28-14-18-13-26-15-29-18/h5-7,11,13,15H,1,8-10,12,14H2,2-4H3,(H,26,29)(H,27,30)(H,28,32)
InChIKeyIVAKAESNVNJCLY-UHFFFAOYSA-N
XLogP2.64
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide (CID 71716562) is N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide is C=CCn1c(NCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)NCc3cnc[nH]3)ccc1-2.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide?
The InChIKey is IVAKAESNVNJCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-5-9-31-23(33)20-21(30-24(31)27-8-10-34-4)19-7-6-16(11-17(19)12-25(20,2)3)22(32)28-14-18-13-26-15-29-18/h5-7,11,13,15H,1,8-10,12,14H2,2-4H3,(H,26,29)(H,27,30)(H,28,32).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide?
N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide is sourced from PubChem (CID 71716562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).