N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride

C26H34Cl3N5OS — CID 70246733

IUPACN-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride
SMILESC[C@@H]1CN(CCCNC(=O)C2=Cc3cnc4cccc(n34)S2)C[C@H](C)N1Cc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C26H31N5OS.3ClH/c1-19-16-29(17-20(2)30(19)18-21-8-4-3-5-9-21)13-7-12-27-26(32)23-14-22-15-28-24-10-6-11-25(33-23)31(22)24;;;/h3-6,8-11,14-15,19-20H,7,12-13,16-18H2,1-2H3,(H,27,32);3*1H/t19-,20+;;;
InChIKeySDNUYKIULDNIHS-GAGWAXLBSA-N
MW571.02 g/mol
LogP5.15
Rot. Bonds7

About N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride

N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride (PubChem CID 70246733) has the molecular formula C26H34Cl3N5OS and a molecular weight of 571.02 g/mol. Its IUPAC name is N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride
PubChem CID70246733
Molecular FormulaC26H34Cl3N5OS
Molecular Weight571.02 g/mol
Exact Mass569.15
IUPAC NameN-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride
SMILESC[C@@H]1CN(CCCNC(=O)C2=Cc3cnc4cccc(n34)S2)C[C@H](C)N1Cc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C26H31N5OS.3ClH/c1-19-16-29(17-20(2)30(19)18-21-8-4-3-5-9-21)13-7-12-27-26(32)23-14-22-15-28-24-10-6-11-25(33-23)31(22)24;;;/h3-6,8-11,14-15,19-20H,7,12-13,16-18H2,1-2H3,(H,27,32);3*1H/t19-,20+;;;
InChIKeySDNUYKIULDNIHS-GAGWAXLBSA-N
XLogP5.15
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride?
The IUPAC name of N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride (CID 70246733) is N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride.
What is the SMILES notation for N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride?
The canonical SMILES for N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride is C[C@@H]1CN(CCCNC(=O)C2=Cc3cnc4cccc(n34)S2)C[C@H](C)N1Cc1ccccc1.Cl.Cl.Cl.
What is the InChIKey of N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride?
The InChIKey is SDNUYKIULDNIHS-GAGWAXLBSA-N. The full InChI is InChI=1S/C26H31N5OS.3ClH/c1-19-16-29(17-20(2)30(19)18-21-8-4-3-5-9-21)13-7-12-27-26(32)23-14-22-15-28-24-10-6-11-25(33-23)31(22)24;;;/h3-6,8-11,14-15,19-20H,7,12-13,16-18H2,1-2H3,(H,27,32);3*1H/t19-,20+;;;.
What are the key properties of N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride?
N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride has a molecular weight of 571.02 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride is sourced from PubChem (CID 70246733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).