2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C30H34BrClN4 — CID 58635527

IUPAC2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCC(N2CCN[C@@H](Cc3ccccc3)C2)CC1
InChIInChI=1S/C30H34BrClN4/c31-24-17-23-7-6-22-18-25(32)8-9-28(22)30(29(23)34-19-24)35-13-10-27(11-14-35)36-15-12-33-26(20-36)16-21-4-2-1-3-5-21/h1-5,8-9,17-19,26-27,30,33H,6-7,10-16,20H2/t26-,30?/m0/s1
InChIKeyPZQHWTIKUJLEBP-PKMDPOOCSA-N
MW565.99 g/mol
LogP5.67
Rot. Bonds4

About 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 58635527) has the molecular formula C30H34BrClN4 and a molecular weight of 565.99 g/mol. Its IUPAC name is 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID58635527
Molecular FormulaC30H34BrClN4
Molecular Weight565.99 g/mol
Exact Mass564.17
IUPAC Name2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCC(N2CCN[C@@H](Cc3ccccc3)C2)CC1
InChIInChI=1S/C30H34BrClN4/c31-24-17-23-7-6-22-18-25(32)8-9-28(22)30(29(23)34-19-24)35-13-10-27(11-14-35)36-15-12-33-26(20-36)16-21-4-2-1-3-5-21/h1-5,8-9,17-19,26-27,30,33H,6-7,10-16,20H2/t26-,30?/m0/s1
InChIKeyPZQHWTIKUJLEBP-PKMDPOOCSA-N
XLogP5.67
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.99
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 58635527) is 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCC(N2CCN[C@@H](Cc3ccccc3)C2)CC1.
What is the InChIKey of 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is PZQHWTIKUJLEBP-PKMDPOOCSA-N. The full InChI is InChI=1S/C30H34BrClN4/c31-24-17-23-7-6-22-18-25(32)8-9-28(22)30(29(23)34-19-24)35-13-10-27(11-14-35)36-15-12-33-26(20-36)16-21-4-2-1-3-5-21/h1-5,8-9,17-19,26-27,30,33H,6-7,10-16,20H2/t26-,30?/m0/s1.
What are the key properties of 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 565.99 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 58635527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).