N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride

C27H32Cl2N4OS — CID 70247174

IUPACN-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=CC1=Cc2cnc3cccc(n23)S1)NCC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C27H30N4OS.2ClH/c32-26(12-11-24-18-23-20-28-25-9-4-10-27(33-24)31(23)25)29-19-22-13-16-30(17-14-22)15-5-8-21-6-2-1-3-7-21;;/h1-4,6-7,9-12,18,20,22H,5,8,13-17,19H2,(H,29,32);2*1H
InChIKeyKTNXMRDJBUMKII-UHFFFAOYSA-N
MW531.55 g/mol
LogP5.64
Rot. Bonds8

About N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride

N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride (PubChem CID 70247174) has the molecular formula C27H32Cl2N4OS and a molecular weight of 531.55 g/mol. Its IUPAC name is N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride.

Molecular Properties

Compound NameN-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride
PubChem CID70247174
Molecular FormulaC27H32Cl2N4OS
Molecular Weight531.55 g/mol
Exact Mass530.17
IUPAC NameN-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=CC1=Cc2cnc3cccc(n23)S1)NCC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C27H30N4OS.2ClH/c32-26(12-11-24-18-23-20-28-25-9-4-10-27(33-24)31(23)25)29-19-22-13-16-30(17-14-22)15-5-8-21-6-2-1-3-7-21;;/h1-4,6-7,9-12,18,20,22H,5,8,13-17,19H2,(H,29,32);2*1H
InChIKeyKTNXMRDJBUMKII-UHFFFAOYSA-N
XLogP5.64
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride?
The IUPAC name of N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride (CID 70247174) is N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride.
What is the SMILES notation for N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride?
The canonical SMILES for N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride is Cl.Cl.O=C(C=CC1=Cc2cnc3cccc(n23)S1)NCC1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride?
The InChIKey is KTNXMRDJBUMKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS.2ClH/c32-26(12-11-24-18-23-20-28-25-9-4-10-27(33-24)31(23)25)29-19-22-13-16-30(17-14-22)15-5-8-21-6-2-1-3-7-21;;/h1-4,6-7,9-12,18,20,22H,5,8,13-17,19H2,(H,29,32);2*1H.
What are the key properties of N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride?
N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride has a molecular weight of 531.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride is sourced from PubChem (CID 70247174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).