17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene

C25H22N10 — CID 147515509

IUPAC17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene
SMILESCN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1
InChIInChI=1S/C25H22N10/c1-34-7-2-8-35-14-21(31-33-35)23-24-20(5-6-27-23)28-25(29-24)22-18-10-16(3-4-19(18)30-32-22)17-9-15(13-34)11-26-12-17/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,28,29)(H,30,32)
InChIKeyFKDIRJDOTOCJHL-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.66
Rot. Bonds

About 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene

17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene (PubChem CID 147515509) has the molecular formula C25H22N10 and a molecular weight of 462.52 g/mol. Its IUPAC name is 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene.

Molecular Properties

Compound Name17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene
PubChem CID147515509
Molecular FormulaC25H22N10
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene
SMILESCN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1
InChIInChI=1S/C25H22N10/c1-34-7-2-8-35-14-21(31-33-35)23-24-20(5-6-27-23)28-25(29-24)22-18-10-16(3-4-19(18)30-32-22)17-9-15(13-34)11-26-12-17/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,28,29)(H,30,32)
InChIKeyFKDIRJDOTOCJHL-UHFFFAOYSA-N
XLogP3.66
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene?
The IUPAC name of 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene (CID 147515509) is 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene.
What is the SMILES notation for 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene?
The canonical SMILES for 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene is CN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.
What is the InChIKey of 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene?
The InChIKey is FKDIRJDOTOCJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N10/c1-34-7-2-8-35-14-21(31-33-35)23-24-20(5-6-27-23)28-25(29-24)22-18-10-16(3-4-19(18)30-32-22)17-9-15(13-34)11-26-12-17/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,28,29)(H,30,32).
What are the key properties of 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene?
17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene has a molecular weight of 462.52 g/mol, XLogP of 3.66, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene is sourced from PubChem (CID 147515509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).