1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine

C36H32N2S2 — CID 155361898

IUPAC1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine
SMILESc1cc2cc3c(cc2cc1N1CCCCC1)sc1cc2c(cc13)sc1cc3cc(N4CCCCC4)ccc3cc12
InChIInChI=1S/C36H32N2S2/c1-3-11-37(12-4-1)27-9-7-23-17-29-31-21-36-32(22-35(31)39-33(29)19-25(23)15-27)30-18-24-8-10-28(38-13-5-2-6-14-38)16-26(24)20-34(30)40-36/h7-10,15-22H,1-6,11-14H2
InChIKeyWFWHHWMFKKKYKG-UHFFFAOYSA-N
MW556.80 g/mol
LogP10.71
Rot. Bonds2

About 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine

1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine (PubChem CID 155361898) has the molecular formula C36H32N2S2 and a molecular weight of 556.80 g/mol. Its IUPAC name is 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine.

Molecular Properties

Compound Name1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine
PubChem CID155361898
Molecular FormulaC36H32N2S2
Molecular Weight556.80 g/mol
Exact Mass556.20
IUPAC Name1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine
SMILESc1cc2cc3c(cc2cc1N1CCCCC1)sc1cc2c(cc13)sc1cc3cc(N4CCCCC4)ccc3cc12
InChIInChI=1S/C36H32N2S2/c1-3-11-37(12-4-1)27-9-7-23-17-29-31-21-36-32(22-35(31)39-33(29)19-25(23)15-27)30-18-24-8-10-28(38-13-5-2-6-14-38)16-26(24)20-34(30)40-36/h7-10,15-22H,1-6,11-14H2
InChIKeyWFWHHWMFKKKYKG-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-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine?
The IUPAC name of 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine (CID 155361898) is 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine.
What is the SMILES notation for 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine?
The canonical SMILES for 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine is c1cc2cc3c(cc2cc1N1CCCCC1)sc1cc2c(cc13)sc1cc3cc(N4CCCCC4)ccc3cc12.
What is the InChIKey of 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine?
The InChIKey is WFWHHWMFKKKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2S2/c1-3-11-37(12-4-1)27-9-7-23-17-29-31-21-36-32(22-35(31)39-33(29)19-25(23)15-27)30-18-24-8-10-28(38-13-5-2-6-14-38)16-26(24)20-34(30)40-36/h7-10,15-22H,1-6,11-14H2.
What are the key properties of 1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine?
1-(23-piperidin-1-yl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-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-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)piperidine is sourced from PubChem (CID 155361898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).