(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene

C29H27N3 — CID 177470984

IUPAC(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene
SMILESCn1c2c(c3ccccc31)CC/C=C\CCc1c(n(C)c3ccccc13)-c1cccc-2n1
InChIInChI=1S/C29H27N3/c1-31-26-18-9-7-12-20(26)22-14-5-3-4-6-15-23-21-13-8-10-19-27(21)32(2)29(23)25-17-11-16-24(30-25)28(22)31/h3-4,7-13,16-19H,5-6,14-15H2,1-2H3/b4-3-
InChIKeyYWKNOAVYSOICBT-ARJAWSKDSA-N
MW417.56 g/mol
LogP6.83
Rot. Bonds

About (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene

(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene (PubChem CID 177470984) has the molecular formula C29H27N3 and a molecular weight of 417.56 g/mol. Its IUPAC name is (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene.

Molecular Properties

Compound Name(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene
PubChem CID177470984
Molecular FormulaC29H27N3
Molecular Weight417.56 g/mol
Exact Mass417.22
IUPAC Name(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene
SMILESCn1c2c(c3ccccc31)CC/C=C\CCc1c(n(C)c3ccccc13)-c1cccc-2n1
InChIInChI=1S/C29H27N3/c1-31-26-18-9-7-12-20(26)22-14-5-3-4-6-15-23-21-13-8-10-19-27(21)32(2)29(23)25-17-11-16-24(30-25)28(22)31/h3-4,7-13,16-19H,5-6,14-15H2,1-2H3/b4-3-
InChIKeyYWKNOAVYSOICBT-ARJAWSKDSA-N
XLogP6.83
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene?
The IUPAC name of (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene (CID 177470984) is (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene.
What is the SMILES notation for (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene?
The canonical SMILES for (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene is Cn1c2c(c3ccccc31)CC/C=C\CCc1c(n(C)c3ccccc13)-c1cccc-2n1.
What is the InChIKey of (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene?
The InChIKey is YWKNOAVYSOICBT-ARJAWSKDSA-N. The full InChI is InChI=1S/C29H27N3/c1-31-26-18-9-7-12-20(26)22-14-5-3-4-6-15-23-21-13-8-10-19-27(21)32(2)29(23)25-17-11-16-24(30-25)28(22)31/h3-4,7-13,16-19H,5-6,14-15H2,1-2H3/b4-3-.
What are the key properties of (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene?
(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene has a molecular weight of 417.56 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene is sourced from PubChem (CID 177470984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).