1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone

C45H50N8OS2 — CID 160855897

IUPAC1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone
SMILESC=C(CN1Cc2cccc(n2)CN(CC(=O)N2CCC(Cc3ccc(N=C=S)cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C45H50N8OS2/c1-34(52-20-16-37(17-21-52)24-35-8-12-39(13-9-35)46-32-55)26-50-27-41-4-2-6-43(48-41)29-51(30-44-7-3-5-42(28-50)49-44)31-45(54)53-22-18-38(19-23-53)25-36-10-14-40(15-11-36)47-33-56/h2-15,37-38H,1,16-31H2
InChIKeyKAAVIPCIRIOTTD-UHFFFAOYSA-N
MW783.08 g/mol
LogP8.21
Rot. Bonds11

About 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone

1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone (PubChem CID 160855897) has the molecular formula C45H50N8OS2 and a molecular weight of 783.08 g/mol. Its IUPAC name is 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone
PubChem CID160855897
Molecular FormulaC45H50N8OS2
Molecular Weight783.08 g/mol
Exact Mass782.35
IUPAC Name1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone
SMILESC=C(CN1Cc2cccc(n2)CN(CC(=O)N2CCC(Cc3ccc(N=C=S)cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C45H50N8OS2/c1-34(52-20-16-37(17-21-52)24-35-8-12-39(13-9-35)46-32-55)26-50-27-41-4-2-6-43(48-41)29-51(30-44-7-3-5-42(28-50)49-44)31-45(54)53-22-18-38(19-23-53)25-36-10-14-40(15-11-36)47-33-56/h2-15,37-38H,1,16-31H2
InChIKeyKAAVIPCIRIOTTD-UHFFFAOYSA-N
XLogP8.21
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.08
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone with MolForge

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Related Compounds

1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone
CID 159034875
2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 161312237
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
1-(4-benzylpiperidin-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8004165
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
2-morpholin-4-yl-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]ethanone
CID 110102794
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
2-(4-benzylpiperidin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995596
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 56822661
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 101359922
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone?
The IUPAC name of 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone (CID 160855897) is 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone?
The canonical SMILES for 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone is C=C(CN1Cc2cccc(n2)CN(CC(=O)N2CCC(Cc3ccc(N=C=S)cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone?
The InChIKey is KAAVIPCIRIOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N8OS2/c1-34(52-20-16-37(17-21-52)24-35-8-12-39(13-9-35)46-32-55)26-50-27-41-4-2-6-43(48-41)29-51(30-44-7-3-5-42(28-50)49-44)31-45(54)53-22-18-38(19-23-53)25-36-10-14-40(15-11-36)47-33-56/h2-15,37-38H,1,16-31H2.
What are the key properties of 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone?
1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone has a molecular weight of 783.08 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone is sourced from PubChem (CID 160855897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).