N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide

C32H33N7O2 — CID 72697299

About N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide

N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide (PubChem CID 72697299) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
• PubChem CID: 72697299
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
• SMILES: O=C(NCC1CCN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
• InChI: InChI=1S/C32H33N7O2/c40-31(29-27-8-3-4-9-28(27)39-16-5-19-41-32(29)39)33-20-22-14-17-38(18-15-22)21-23-10-12-24(13-11-23)25-6-1-2-7-26(25)30-34-36-37-35-30/h1-4,6-13,22H,5,14-21H2,(H,33,40)(H,34,35,36,37)
• InChIKey: GYBXYPTXYXLSOH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?

The IUPAC name of N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide (CID 72697299) is N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide.

What is the SMILES notation for N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?

The canonical SMILES for N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide is O=C(NCC1CCN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)CC1)c1c2n(c3ccccc13)CCCO2.

What is the InChIKey of N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?

The InChIKey is GYBXYPTXYXLSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c40-31(29-27-8-3-4-9-28(27)39-16-5-19-41-32(29)39)33-20-22-14-17-38(18-15-22)21-23-10-12-24(13-11-23)25-6-1-2-7-26(25)30-34-36-37-35-30/h1-4,6-13,22H,5,14-21H2,(H,33,40)(H,34,35,36,37).

What are the key properties of N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?

N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide is sourced from PubChem (CID 72697299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).