1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine

C40H40N2O2 — CID 155360353

IUPAC1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N7CC(C)CC(C)C7)ccc6cc5c3c24)C1
InChIInChI=1S/C40H40N2O2/c1-23-11-24(2)20-41(19-23)31-7-5-27-15-33-37(17-29(27)13-31)43-35-9-10-36-40(39(33)35)34-16-28-6-8-32(14-30(28)18-38(34)44-36)42-21-25(3)12-26(4)22-42/h5-10,13-18,23-26H,11-12,19-22H2,1-4H3
InChIKeyPPKBSRKOHBASLY-UHFFFAOYSA-N
MW580.77 g/mol
LogP10.76
Rot. Bonds2

About 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine

1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine (PubChem CID 155360353) has the molecular formula C40H40N2O2 and a molecular weight of 580.77 g/mol. Its IUPAC name is 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine
PubChem CID155360353
Molecular FormulaC40H40N2O2
Molecular Weight580.77 g/mol
Exact Mass580.31
IUPAC Name1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N7CC(C)CC(C)C7)ccc6cc5c3c24)C1
InChIInChI=1S/C40H40N2O2/c1-23-11-24(2)20-41(19-23)31-7-5-27-15-33-37(17-29(27)13-31)43-35-9-10-36-40(39(33)35)34-16-28-6-8-32(14-30(28)18-38(34)44-36)42-21-25(3)12-26(4)22-42/h5-10,13-18,23-26H,11-12,19-22H2,1-4H3
InChIKeyPPKBSRKOHBASLY-UHFFFAOYSA-N
XLogP10.76
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine?
The IUPAC name of 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine (CID 155360353) is 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine.
What is the SMILES notation for 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine?
The canonical SMILES for 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine is CC1CC(C)CN(c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N7CC(C)CC(C)C7)ccc6cc5c3c24)C1.
What is the InChIKey of 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine?
The InChIKey is PPKBSRKOHBASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O2/c1-23-11-24(2)20-41(19-23)31-7-5-27-15-33-37(17-29(27)13-31)43-35-9-10-36-40(39(33)35)34-16-28-6-8-32(14-30(28)18-38(34)44-36)42-21-25(3)12-26(4)22-42/h5-10,13-18,23-26H,11-12,19-22H2,1-4H3.
What are the key properties of 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine?
1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine has a molecular weight of 580.77 g/mol, XLogP of 10.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[23-(3,5-dimethylpiperidin-1-yl)-13,18-dioxaheptacyclo[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]-3,5-dimethylpiperidine is sourced from PubChem (CID 155360353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).