1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen

C29H38FN3O4 — CID 159546376

About 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen (PubChem CID 159546376) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen
• PubChem CID: 159546376
• Molecular Formula: C29H38FN3O4
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.28
• IUPAC Name: 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen
• SMILES: CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(C(C)C)CC2)c2cc(C(N)=O)c(OC)cc12.[H][H]
• InChI: InChI=1S/C29H36FN3O4.H2/c1-5-20-24(33-28(35)26(20)30)15-37-29-22-13-25(36-4)23(27(31)34)12-21(22)19(14-32-29)11-8-17-6-9-18(10-7-17)16(2)3;/h12-14,16-18,20,24,26H,5-7,9-10,15H2,1-4H3,(H2,31,34)(H,33,35);1H/t17?,18?,20-,24+,26-;/m0./s1
• InChIKey: MEVNZBDEKNFFJG-CYHVBOKQSA-N
• XLogP: 4.64
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen?

The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen (CID 159546376) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen?

The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(C(C)C)CC2)c2cc(C(N)=O)c(OC)cc12.[H][H].

What is the InChIKey of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen?

The InChIKey is MEVNZBDEKNFFJG-CYHVBOKQSA-N. The full InChI is InChI=1S/C29H36FN3O4.H2/c1-5-20-24(33-28(35)26(20)30)15-37-29-22-13-25(36-4)23(27(31)34)12-21(22)19(14-32-29)11-8-17-6-9-18(10-7-17)16(2)3;/h12-14,16-18,20,24,26H,5-7,9-10,15H2,1-4H3,(H2,31,34)(H,33,35);1H/t17?,18?,20-,24+,26-;/m0./s1.

What are the key properties of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen?

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen has a molecular weight of 511.64 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 159546376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).