(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H27Cl2N5O4 — CID 137390280

About (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137390280) has the molecular formula C27H27Cl2N5O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 137390280
• Molecular Formula: C27H27Cl2N5O4
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.14
• IUPAC Name: (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ncc(O)cn2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H27Cl2N5O4/c28-15-9-10-19(20(29)11-15)25-24(26(36)33-38-14-23-31-12-16(35)13-32-23)17-5-1-2-6-18(17)27(37)34(25)22-8-4-3-7-21(22)30/h1-2,5-6,9-13,21-22,24-25,35H,3-4,7-8,14,30H2,(H,33,36)/t21-,22-,24+,25-/m0/s1
• InChIKey: YOLVEANBSCRSCE-HFOXQMJASA-N
• XLogP: 4.29
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 137390280) is (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ncc(O)cn2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is YOLVEANBSCRSCE-HFOXQMJASA-N. The full InChI is InChI=1S/C27H27Cl2N5O4/c28-15-9-10-19(20(29)11-15)25-24(26(36)33-38-14-23-31-12-16(35)13-32-23)17-5-1-2-6-18(17)27(37)34(25)22-8-4-3-7-21(22)30/h1-2,5-6,9-13,21-22,24-25,35H,3-4,7-8,14,30H2,(H,33,36)/t21-,22-,24+,25-/m0/s1.

What are the key properties of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 556.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137390280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).