N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide

C26H31N3O4 — CID 167003137

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide (PubChem CID 167003137) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide
• PubChem CID: 167003137
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CCCCC1)O2
• InChI: InChI=1S/C26H31N3O4/c30-21(17-29-13-10-18-6-2-3-7-20(18)16-29)15-27-24(31)19-8-9-23-22(14-19)28-25(32)26(33-23)11-4-1-5-12-26/h2-3,6-9,14,21,30H,1,4-5,10-13,15-17H2,(H,27,31)(H,28,32)/t21-/m0/s1
• InChIKey: GGNQXQYXJYLWSL-NRFANRHFSA-N
• XLogP: 2.87
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide (CID 167003137) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CCCCC1)O2.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide?

The InChIKey is GGNQXQYXJYLWSL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-21(17-29-13-10-18-6-2-3-7-20(18)16-29)15-27-24(31)19-8-9-23-22(14-19)28-25(32)26(33-23)11-4-1-5-12-26/h2-3,6-9,14,21,30H,1,4-5,10-13,15-17H2,(H,27,31)(H,28,32)/t21-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-6-carboxamide is sourced from PubChem (CID 167003137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).