(E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one

C28H32N6O2 — CID 146788124

IUPAC(E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIInChI=1S/C28H32N6O2/c1-32(2)14-6-10-26(35)34-15-5-8-20-17-21(11-12-25(20)34)27(36)33-16-13-23(19-33)30-28-29-18-22-7-3-4-9-24(22)31-28/h3-4,6-7,9-12,17-18,23H,5,8,13-16,19H2,1-2H3,(H,29,30,31)/b10-6+/t23-/m1/s1
InChIKeyRVHAEPLNTRENOO-PQCQUMGKSA-N
MW484.60 g/mol
LogP3.35
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one (PubChem CID 146788124) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one
PubChem CID146788124
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name(E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIInChI=1S/C28H32N6O2/c1-32(2)14-6-10-26(35)34-15-5-8-20-17-21(11-12-25(20)34)27(36)33-16-13-23(19-33)30-28-29-18-22-7-3-4-9-24(22)31-28/h3-4,6-7,9-12,17-18,23H,5,8,13-16,19H2,1-2H3,(H,29,30,31)/b10-6+/t23-/m1/s1
InChIKeyRVHAEPLNTRENOO-PQCQUMGKSA-N
XLogP3.35
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one (CID 146788124) is (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21.
What is the InChIKey of (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?
The InChIKey is RVHAEPLNTRENOO-PQCQUMGKSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-32(2)14-6-10-26(35)34-15-5-8-20-17-21(11-12-25(20)34)27(36)33-16-13-23(19-33)30-28-29-18-22-7-3-4-9-24(22)31-28/h3-4,6-7,9-12,17-18,23H,5,8,13-16,19H2,1-2H3,(H,29,30,31)/b10-6+/t23-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one has a molecular weight of 484.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[6-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one is sourced from PubChem (CID 146788124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).