benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate

C30H32N4O4 — CID 168852131

About benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate

benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate (PubChem CID 168852131) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate
• PubChem CID: 168852131
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate
• SMILES: O=C(N[C@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1c2ccccc2CC12CC2)OCc1ccccc1
• InChI: InChI=1S/C30H32N4O4/c35-28(32-23-10-11-25(31-19-23)34-14-16-37-17-15-34)27(33-29(36)38-20-21-6-2-1-3-7-21)26-24-9-5-4-8-22(24)18-30(26)12-13-30/h1-11,19,26-27H,12-18,20H2,(H,32,35)(H,33,36)/t26?,27-/m0/s1
• InChIKey: JBKVUCMLQDXBPW-GEVKEYJPSA-N
• XLogP: 4.27
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate?

The IUPAC name of benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate (CID 168852131) is benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate.

What is the SMILES notation for benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate?

The canonical SMILES for benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate is O=C(N[C@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1c2ccccc2CC12CC2)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate?

The InChIKey is JBKVUCMLQDXBPW-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H32N4O4/c35-28(32-23-10-11-25(31-19-23)34-14-16-37-17-15-34)27(33-29(36)38-20-21-6-2-1-3-7-21)26-24-9-5-4-8-22(24)18-30(26)12-13-30/h1-11,19,26-27H,12-18,20H2,(H,32,35)(H,33,36)/t26?,27-/m0/s1.

What are the key properties of benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate?

benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]carbamate is sourced from PubChem (CID 168852131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).