[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone

C34H40BrN3O3 — CID 54378884

IUPAC[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4cc5c(cc4Br)OCO5)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C34H40BrN3O3/c1-23-6-4-5-7-30(23)34(39)36-14-12-29(13-15-36)37-16-17-38(24(2)21-37)25(3)27-10-8-26(9-11-27)18-28-19-32-33(20-31(28)35)41-22-40-32/h4-11,19-20,24-25,29H,12-18,21-22H2,1-3H3/t24-,25+/m1/s1
InChIKeyUYMYBZWHUDCFAZ-RPBOFIJWSA-N
MW618.62 g/mol
LogP6.45
Rot. Bonds6

About [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone

[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 54378884) has the molecular formula C34H40BrN3O3 and a molecular weight of 618.62 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone
PubChem CID54378884
Molecular FormulaC34H40BrN3O3
Molecular Weight618.62 g/mol
Exact Mass617.23
IUPAC Name[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4cc5c(cc4Br)OCO5)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C34H40BrN3O3/c1-23-6-4-5-7-30(23)34(39)36-14-12-29(13-15-36)37-16-17-38(24(2)21-37)25(3)27-10-8-26(9-11-27)18-28-19-32-33(20-31(28)35)41-22-40-32/h4-11,19-20,24-25,29H,12-18,21-22H2,1-3H3/t24-,25+/m1/s1
InChIKeyUYMYBZWHUDCFAZ-RPBOFIJWSA-N
XLogP6.45
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone (CID 54378884) is [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4cc5c(cc4Br)OCO5)cc3)[C@H](C)C2)CC1.
What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is UYMYBZWHUDCFAZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C34H40BrN3O3/c1-23-6-4-5-7-30(23)34(39)36-14-12-29(13-15-36)37-16-17-38(24(2)21-37)25(3)27-10-8-26(9-11-27)18-28-19-32-33(20-31(28)35)41-22-40-32/h4-11,19-20,24-25,29H,12-18,21-22H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone?
[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 618.62 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 54378884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).