3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C29H33N7O5 — CID 1145998

About 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1145998) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1145998
• Molecular Formula: C29H33N7O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.25
• IUPAC Name: 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H33N7O5/c1-38-21-6-5-20-14-23(29(37)30-24(20)15-21)27(28-31-32-33-36(28)17-22-3-2-12-39-22)35-10-8-34(9-11-35)16-19-4-7-25-26(13-19)41-18-40-25/h4-7,13-15,22,27H,2-3,8-12,16-18H2,1H3,(H,30,37)/t22-,27+/m1/s1
• InChIKey: IMFFALFPTNLAMM-AMGIVPHBSA-N
• XLogP: 2.34
• TPSA: 119.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1145998) is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is IMFFALFPTNLAMM-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-38-21-6-5-20-14-23(29(37)30-24(20)15-21)27(28-31-32-33-36(28)17-22-3-2-12-39-22)35-10-8-34(9-11-35)16-19-4-7-25-26(13-19)41-18-40-25/h4-7,13-15,22,27H,2-3,8-12,16-18H2,1H3,(H,30,37)/t22-,27+/m1/s1.

What are the key properties of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 559.63 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1145998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).