propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C32H46N6O5 — CID 168850957

About propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 168850957) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 168850957
• Molecular Formula: C32H46N6O5
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.35
• IUPAC Name: propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)OC(=O)N(C)[C@H]1CCN(c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)n2)C1
• InChI: InChI=1S/C32H46N6O5/c1-20(2)41-31(40)37(5)22-13-17-38(19-22)26-18-27(42-21(3)24-11-9-16-36(24)4)34-30(33-26)28-23-10-8-15-32(29(23)43-35-28)14-7-6-12-25(32)39/h18,20-22,24H,6-17,19H2,1-5H3/t21-,22-,24-,32+/m0/s1
• InChIKey: OJFLICKLJDQQHH-SFGYUANUSA-N
• XLogP: 4.77
• TPSA: 114.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 168850957) is propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)OC(=O)N(C)[C@H]1CCN(c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)n2)C1.

What is the InChIKey of propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is OJFLICKLJDQQHH-SFGYUANUSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-20(2)41-31(40)37(5)22-13-17-38(19-22)26-18-27(42-21(3)24-11-9-16-36(24)4)34-30(33-26)28-23-10-8-15-32(29(23)43-35-28)14-7-6-12-25(32)39/h18,20-22,24H,6-17,19H2,1-5H3/t21-,22-,24-,32+/m0/s1.

What are the key properties of propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 594.76 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168850957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).