(4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene

C31H56N2 — CID 162869489

IUPAC(4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene
SMILESC[C@H]1CCCCCCC[C@@H]2CN3CCCCCCC=CCC[C@H]4C[C@H](CN(CC1)C4)[C@H]2CC3
InChIInChI=1S/C31H56N2/c1-27-15-11-7-6-9-13-17-29-25-32-20-14-10-5-3-2-4-8-12-16-28-23-30(31(29)19-22-32)26-33(24-28)21-18-27/h4,8,27-31H,2-3,5-7,9-26H2,1H3/t27-,28-,29+,30+,31-/m0/s1
InChIKeyASUYCOBPLIZBDP-ALQXIODZSA-N
MW456.80 g/mol
LogP7.93
Rot. Bonds

About (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene

(4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene (PubChem CID 162869489) has the molecular formula C31H56N2 and a molecular weight of 456.80 g/mol. Its IUPAC name is (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene.

Molecular Properties

Compound Name(4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene
PubChem CID162869489
Molecular FormulaC31H56N2
Molecular Weight456.80 g/mol
Exact Mass456.44
IUPAC Name(4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene
SMILESC[C@H]1CCCCCCC[C@@H]2CN3CCCCCCC=CCC[C@H]4C[C@H](CN(CC1)C4)[C@H]2CC3
InChIInChI=1S/C31H56N2/c1-27-15-11-7-6-9-13-17-29-25-32-20-14-10-5-3-2-4-8-12-16-28-23-30(31(29)19-22-32)26-33(24-28)21-18-27/h4,8,27-31H,2-3,5-7,9-26H2,1H3/t27-,28-,29+,30+,31-/m0/s1
InChIKeyASUYCOBPLIZBDP-ALQXIODZSA-N
XLogP7.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
The IUPAC name of (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene (CID 162869489) is (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene.
What is the SMILES notation for (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
The canonical SMILES for (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene is C[C@H]1CCCCCCC[C@@H]2CN3CCCCCCC=CCC[C@H]4C[C@H](CN(CC1)C4)[C@H]2CC3.
What is the InChIKey of (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
The InChIKey is ASUYCOBPLIZBDP-ALQXIODZSA-N. The full InChI is InChI=1S/C31H56N2/c1-27-15-11-7-6-9-13-17-29-25-32-20-14-10-5-3-2-4-8-12-16-28-23-30(31(29)19-22-32)26-33(24-28)21-18-27/h4,8,27-31H,2-3,5-7,9-26H2,1H3/t27-,28-,29+,30+,31-/m0/s1.
What are the key properties of (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
(4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene has a molecular weight of 456.80 g/mol, XLogP of 7.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene is sourced from PubChem (CID 162869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).