1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H27N5O — CID 153145742

About 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 153145742) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 153145742
• Molecular Formula: C23H27N5O
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.22
• IUPAC Name: 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: [C-]#[N+]c1ccc2c(c1)[C@H](Nc1ncc(C(C)C)cn1)[C@@H](C)[C@H](C1CC1)N2C(C)=O
• InChI: InChI=1S/C23H27N5O/c1-13(2)17-11-25-23(26-12-17)27-21-14(3)22(16-6-7-16)28(15(4)29)20-9-8-18(24-5)10-19(20)21/h8-14,16,21-22H,6-7H2,1-4H3,(H,25,26,27)/t14-,21-,22-/m1/s1
• InChIKey: VZMUBBANKTZBHZ-KHIBUBOWSA-N
• XLogP: 5.09
• TPSA: 62.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 153145742) is 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is [C-]#[N+]c1ccc2c(c1)[C@H](Nc1ncc(C(C)C)cn1)[C@@H](C)[C@H](C1CC1)N2C(C)=O.

What is the InChIKey of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is VZMUBBANKTZBHZ-KHIBUBOWSA-N. The full InChI is InChI=1S/C23H27N5O/c1-13(2)17-11-25-23(26-12-17)27-21-14(3)22(16-6-7-16)28(15(4)29)20-9-8-18(24-5)10-19(20)21/h8-14,16,21-22H,6-7H2,1-4H3,(H,25,26,27)/t14-,21-,22-/m1/s1.

What are the key properties of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[(5-propan-2-ylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 153145742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).