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

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

(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one (PubChem CID 158101440) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name	(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one
PubChem CID	158101440
Molecular Formula	C29H33N5O2
Molecular Weight	483.62 g/mol
Exact Mass	483.26
IUPAC Name	(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one
SMILES	CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Cc4ncc5ccccc5n4)C3)ccc21
InChI	InChI=1S/C29H33N5O2/c1-32(2)14-6-10-28(35)34-15-5-8-22-18-23(11-12-26(22)34)29(36)33-16-13-21(20-33)17-27-30-19-24-7-3-4-9-25(24)31-27/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3/b10-6+/t21-/m0/s1
InChIKey	FPHPBDJNWVENBX-ISPXXFMDSA-N
XLogP	3.73
TPSA	69.64 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one (CID 158101440) is (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)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-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)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](Cc4ncc5ccccc5n4)C3)ccc21.

What is the InChIKey of (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?

The InChIKey is FPHPBDJNWVENBX-ISPXXFMDSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-32(2)14-6-10-28(35)34-15-5-8-22-18-23(11-12-26(22)34)29(36)33-16-13-21(20-33)17-27-30-19-24-7-3-4-9-25(24)31-27/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3/b10-6+/t21-/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one has a molecular weight of 483.62 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one is sourced from PubChem (CID 158101440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).