cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide

C19H21N5O3 — CID 142447870

About cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide (PubChem CID 142447870) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide
• PubChem CID: 142447870
• Molecular Formula: C19H21N5O3
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.16
• IUPAC Name: cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide
• SMILES: C=NC[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)OC[C@@H]3C)cc(N)c2cn1
• InChI: InChI=1S/C19H21N5O3/c1-10-9-27-19(26)24(10)13-3-11-5-17(22-8-15(11)16(20)6-13)23-18(25)14-4-12(14)7-21-2/h3,5-6,8,10,12,14H,2,4,7,9,20H2,1H3,(H,22,23,25)/t10-,12-,14+/m0/s1
• InChIKey: SLNBUTMBWDKHRA-VHRBIJSZSA-N
• XLogP: 2.44
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide (CID 142447870) is cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide is C=NC[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)OC[C@@H]3C)cc(N)c2cn1.

What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide?

The InChIKey is SLNBUTMBWDKHRA-VHRBIJSZSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-10-9-27-19(26)24(10)13-3-11-5-17(22-8-15(11)16(20)6-13)23-18(25)14-4-12(14)7-21-2/h3,5-6,8,10,12,14H,2,4,7,9,20H2,1H3,(H,22,23,25)/t10-,12-,14+/m0/s1.

What are the key properties of cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide?

cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142447870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).