4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid

C30H28N4O4 — CID 153409148

About 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid

4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid (PubChem CID 153409148) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
• PubChem CID: 153409148
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
• SMILES: CN(C)c1ccc(-c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CC=CC(=O)O)cn1
• InChI: InChI=1S/C30H28N4O4/c1-34(2)27-11-9-22(18-32-27)21-8-10-26-23(15-21)30(12-13-38-26)16-24(30)29(37)33-25-14-19(17-31)6-7-20(25)4-3-5-28(35)36/h3,5-11,14-15,18,24H,4,12-13,16H2,1-2H3,(H,33,37)(H,35,36)/t24-,30-/m0/s1
• InChIKey: ISVYYMPXVAVXRC-NGQVCNFZSA-N
• XLogP: 4.55
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

The IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid (CID 153409148) is 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid.

What is the SMILES notation for 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

The canonical SMILES for 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid is CN(C)c1ccc(-c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CC=CC(=O)O)cn1.

What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

The InChIKey is ISVYYMPXVAVXRC-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-34(2)27-11-9-22(18-32-27)21-8-10-26-23(15-21)30(12-13-38-26)16-24(30)29(37)33-25-14-19(17-31)6-7-20(25)4-3-5-28(35)36/h3,5-11,14-15,18,24H,4,12-13,16H2,1-2H3,(H,33,37)(H,35,36)/t24-,30-/m0/s1.

What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid has a molecular weight of 508.58 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid is sourced from PubChem (CID 153409148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).