(12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene

C30H52N2 — CID 163003985

IUPAC(12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene
SMILESC1=CCC[C@H]2C[C@@H]3CN(CCCCCCC=CCC[C@H]4CN(CCCCCC1)CC[C@H]34)C2
InChIInChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/t27-,28-,29+,30-/m0/s1
InChIKeyMEZYUJANHMJTGP-ZXYZSCNASA-N
MW440.76 g/mol
LogP7.46
Rot. Bonds

About (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene

(12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene (PubChem CID 163003985) has the molecular formula C30H52N2 and a molecular weight of 440.76 g/mol. Its IUPAC name is (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene.

Molecular Properties

Compound Name(12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene
PubChem CID163003985
Molecular FormulaC30H52N2
Molecular Weight440.76 g/mol
Exact Mass440.41
IUPAC Name(12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene
SMILESC1=CCC[C@H]2C[C@@H]3CN(CCCCCCC=CCC[C@H]4CN(CCCCCC1)CC[C@H]34)C2
InChIInChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/t27-,28-,29+,30-/m0/s1
InChIKeyMEZYUJANHMJTGP-ZXYZSCNASA-N
XLogP7.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene with MolForge

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Related Compounds

(6Z,10S,11R,19Z,23R)-1,14-diazatetracyclo[21.3.1.110,14.011,25]octacosa-6,19,24-triene
CID 10628969
Halicyclamine A
CID 10479489
Haliclonacylamine-A
CID 5469974
Neopetrosiamine A
CID 49765082
Haliclonacyclamine F
CID 16215158
(6Z,12S,14S,23Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-diene
CID 21575080
Xestoproxamine C, (rel)-
CID 52936554
Xestoproxamine A, (rel)-
CID 52937691
Xestoproxamine B, (rel)-
CID 52937783
1-Methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidinium
CID 3122280
(6Z,12R,14S,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene;(6Z,12R,14S,23Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-diene
CID 134817105
haliclonacyclamine C
CID 10344676

Frequently Asked Questions

What is the IUPAC name of (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
The IUPAC name of (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene (CID 163003985) is (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene.
What is the SMILES notation for (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
The canonical SMILES for (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene is C1=CCC[C@H]2C[C@@H]3CN(CCCCCCC=CCC[C@H]4CN(CCCCCC1)CC[C@H]34)C2.
What is the InChIKey of (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
The InChIKey is MEZYUJANHMJTGP-ZXYZSCNASA-N. The full InChI is InChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/t27-,28-,29+,30-/m0/s1.
What are the key properties of (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
(12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene has a molecular weight of 440.76 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13S,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene is sourced from PubChem (CID 163003985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).