1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine

C36H32N2S2 — CID 153251770

IUPAC1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine
SMILESc1cc2cc3c(cc2cc1N1CCCCC1)sc1ccc2sc4cc5cc(N6CCCCC6)ccc5cc4c2c13
InChIInChI=1S/C36H32N2S2/c1-3-13-37(14-4-1)27-9-7-23-19-29-33(21-25(23)17-27)39-31-11-12-32-36(35(29)31)30-20-24-8-10-28(38-15-5-2-6-16-38)18-26(24)22-34(30)40-32/h7-12,17-22H,1-6,13-16H2
InChIKeyWTLYROACUFWTQS-UHFFFAOYSA-N
MW556.80 g/mol
LogP10.71
Rot. Bonds2

About 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine

1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine (PubChem CID 153251770) has the molecular formula C36H32N2S2 and a molecular weight of 556.80 g/mol. Its IUPAC name is 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine.

Molecular Properties

Compound Name1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine
PubChem CID153251770
Molecular FormulaC36H32N2S2
Molecular Weight556.80 g/mol
Exact Mass556.20
IUPAC Name1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine
SMILESc1cc2cc3c(cc2cc1N1CCCCC1)sc1ccc2sc4cc5cc(N6CCCCC6)ccc5cc4c2c13
InChIInChI=1S/C36H32N2S2/c1-3-13-37(14-4-1)27-9-7-23-19-29-33(21-25(23)17-27)39-31-11-12-32-36(35(29)31)30-20-24-8-10-28(38-15-5-2-6-16-38)18-26(24)22-34(30)40-32/h7-12,17-22H,1-6,13-16H2
InChIKeyWTLYROACUFWTQS-UHFFFAOYSA-N
XLogP10.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine?
The IUPAC name of 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine (CID 153251770) is 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine.
What is the SMILES notation for 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine?
The canonical SMILES for 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine is c1cc2cc3c(cc2cc1N1CCCCC1)sc1ccc2sc4cc5cc(N6CCCCC6)ccc5cc4c2c13.
What is the InChIKey of 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine?
The InChIKey is WTLYROACUFWTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2S2/c1-3-13-37(14-4-1)27-9-7-23-19-29-33(21-25(23)17-27)39-31-11-12-32-36(35(29)31)30-20-24-8-10-28(38-15-5-2-6-16-38)18-26(24)22-34(30)40-32/h7-12,17-22H,1-6,13-16H2.
What are the key properties of 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine?
1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine has a molecular weight of 556.80 g/mol, XLogP of 10.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(23-piperidin-1-yl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl)piperidine is sourced from PubChem (CID 153251770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).