N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride

C29H30Cl2N4OS — CID 70247980

IUPACN-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccccc1CN1CCC(c2ccccc2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C29H28N4OS.2ClH/c34-29(26-17-25-19-30-27-11-6-12-28(35-26)33(25)27)31-18-23-9-4-5-10-24(23)20-32-15-13-22(14-16-32)21-7-2-1-3-8-21;;/h1-12,17,19,22H,13-16,18,20H2,(H,31,34);2*1H
InChIKeyGPUXQTCECOIRBH-UHFFFAOYSA-N
MW553.56 g/mol
LogP6.32
Rot. Bonds6

About N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride

N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride (PubChem CID 70247980) has the molecular formula C29H30Cl2N4OS and a molecular weight of 553.56 g/mol. Its IUPAC name is N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
PubChem CID70247980
Molecular FormulaC29H30Cl2N4OS
Molecular Weight553.56 g/mol
Exact Mass552.15
IUPAC NameN-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccccc1CN1CCC(c2ccccc2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C29H28N4OS.2ClH/c34-29(26-17-25-19-30-27-11-6-12-28(35-26)33(25)27)31-18-23-9-4-5-10-24(23)20-32-15-13-22(14-16-32)21-7-2-1-3-8-21;;/h1-12,17,19,22H,13-16,18,20H2,(H,31,34);2*1H
InChIKeyGPUXQTCECOIRBH-UHFFFAOYSA-N
XLogP6.32
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The IUPAC name of N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride (CID 70247980) is N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The canonical SMILES for N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccccc1CN1CCC(c2ccccc2)CC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The InChIKey is GPUXQTCECOIRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4OS.2ClH/c34-29(26-17-25-19-30-27-11-6-12-28(35-26)33(25)27)31-18-23-9-4-5-10-24(23)20-32-15-13-22(14-16-32)21-7-2-1-3-8-21;;/h1-12,17,19,22H,13-16,18,20H2,(H,31,34);2*1H.
What are the key properties of N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride has a molecular weight of 553.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride is sourced from PubChem (CID 70247980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).