(E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide

C28H32N6O2 — CID 57396492

IUPAC(E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide
SMILESCOc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1N(CC1CC1)C(=O)/C=C/CN(C)C
InChIInChI=1S/C28H32N6O2/c1-19-8-5-6-9-21(19)30-28-25-16-29-18-34(25)23-15-24(26(36-4)14-22(23)31-28)33(17-20-11-12-20)27(35)10-7-13-32(2)3/h5-10,14-16,18,20H,11-13,17H2,1-4H3,(H,30,31)/b10-7+
InChIKeyVNIICVCBGDTYHE-JXMROGBWSA-N
MW484.60 g/mol
LogP4.80
Rot. Bonds9

About (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide

(E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide (PubChem CID 57396492) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide
PubChem CID57396492
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name(E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide
SMILESCOc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1N(CC1CC1)C(=O)/C=C/CN(C)C
InChIInChI=1S/C28H32N6O2/c1-19-8-5-6-9-21(19)30-28-25-16-29-18-34(25)23-15-24(26(36-4)14-22(23)31-28)33(17-20-11-12-20)27(35)10-7-13-32(2)3/h5-10,14-16,18,20H,11-13,17H2,1-4H3,(H,30,31)/b10-7+
InChIKeyVNIICVCBGDTYHE-JXMROGBWSA-N
XLogP4.80
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
The IUPAC name of (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide (CID 57396492) is (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide.
What is the SMILES notation for (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
The canonical SMILES for (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide is COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1N(CC1CC1)C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
The InChIKey is VNIICVCBGDTYHE-JXMROGBWSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-19-8-5-6-9-21(19)30-28-25-16-29-18-34(25)23-15-24(26(36-4)14-22(23)31-28)33(17-20-11-12-20)27(35)10-7-13-32(2)3/h5-10,14-16,18,20H,11-13,17H2,1-4H3,(H,30,31)/b10-7+.
What are the key properties of (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
(E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide has a molecular weight of 484.60 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethyl)-4-(dimethylamino)-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide is sourced from PubChem (CID 57396492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).