(5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene

C27H43N5 — CID 58758475

IUPAC(5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene
SMILESc1c2c3nc4c1CCC[C@@H]4N[C@@H]1CCCCC1NCCNC1CCCC[C@H]1N[C@H]3CCC2
InChIInChI=1S/C27H43N5/c1-3-11-22-20(9-1)28-15-16-29-21-10-2-4-12-23(21)31-25-14-6-8-19-17-18-7-5-13-24(30-22)26(18)32-27(19)25/h17,20-25,28-31H,1-16H2/t20?,21?,22-,23-,24+,25+/m1/s1
InChIKeyLMJGSRGGFREWOK-XEHGCQFQSA-N
MW437.68 g/mol
LogP3.83
Rot. Bonds

About (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene

(5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene (PubChem CID 58758475) has the molecular formula C27H43N5 and a molecular weight of 437.68 g/mol. Its IUPAC name is (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene.

Molecular Properties

Compound Name(5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene
PubChem CID58758475
Molecular FormulaC27H43N5
Molecular Weight437.68 g/mol
Exact Mass437.35
IUPAC Name(5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene
SMILESc1c2c3nc4c1CCC[C@@H]4N[C@@H]1CCCCC1NCCNC1CCCC[C@H]1N[C@H]3CCC2
InChIInChI=1S/C27H43N5/c1-3-11-22-20(9-1)28-15-16-29-21-10-2-4-12-23(21)31-25-14-6-8-19-17-18-7-5-13-24(30-22)26(18)32-27(19)25/h17,20-25,28-31H,1-16H2/t20?,21?,22-,23-,24+,25+/m1/s1
InChIKeyLMJGSRGGFREWOK-XEHGCQFQSA-N
XLogP3.83
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene with MolForge

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Related Compounds

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(2S,9R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867679
(2S,14R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 58595835
(4R,9S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
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(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
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(14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
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(1R,6S)-7-azabicyclo[4.1.0]heptane
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carbanide;manganese;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 146901665
dichloromanganese;(2S,4S,9S,14S,19S,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
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dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane
CID 160828419

Frequently Asked Questions

What is the IUPAC name of (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene?
The IUPAC name of (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene (CID 58758475) is (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene.
What is the SMILES notation for (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene?
The canonical SMILES for (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene is c1c2c3nc4c1CCC[C@@H]4N[C@@H]1CCCCC1NCCNC1CCCC[C@H]1N[C@H]3CCC2.
What is the InChIKey of (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene?
The InChIKey is LMJGSRGGFREWOK-XEHGCQFQSA-N. The full InChI is InChI=1S/C27H43N5/c1-3-11-22-20(9-1)28-15-16-29-21-10-2-4-12-23(21)31-25-14-6-8-19-17-18-7-5-13-24(30-22)26(18)32-27(19)25/h17,20-25,28-31H,1-16H2/t20?,21?,22-,23-,24+,25+/m1/s1.
What are the key properties of (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene?
(5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene has a molecular weight of 437.68 g/mol, XLogP of 3.83, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene is sourced from PubChem (CID 58758475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).