N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide

C21H21N3O4 — CID 91787030

About N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 91787030) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
• PubChem CID: 91787030
• Molecular Formula: C21H21N3O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.15
• IUPAC Name: N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
• SMILES: COc1ccc(C(NC(=O)c2c[nH]c(=O)c3ccccc23)C2CC(O)C2)cn1
• InChI: InChI=1S/C21H21N3O4/c1-28-18-7-6-12(10-22-18)19(13-8-14(25)9-13)24-21(27)17-11-23-20(26)16-5-3-2-4-15(16)17/h2-7,10-11,13-14,19,25H,8-9H2,1H3,(H,23,26)(H,24,27)
• InChIKey: APSOJJMDSKSVIE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?

The IUPAC name of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 91787030) is N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide.

What is the SMILES notation for N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?

The canonical SMILES for N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide is COc1ccc(C(NC(=O)c2c[nH]c(=O)c3ccccc23)C2CC(O)C2)cn1.

What is the InChIKey of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?

The InChIKey is APSOJJMDSKSVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-18-7-6-12(10-22-18)19(13-8-14(25)9-13)24-21(27)17-11-23-20(26)16-5-3-2-4-15(16)17/h2-7,10-11,13-14,19,25H,8-9H2,1H3,(H,23,26)(H,24,27).

What are the key properties of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?

N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 91787030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).