2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene

C25H17N5 — CID 13449160

IUPAC2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene
SMILESc1cnc2nc3c(cc2c1)CCc1cc2c(nc1-3)-c1nc3ncccc3cc1CC2
InChIInChI=1S/C25H17N5/c1-3-18-12-16-7-5-14-11-15-6-8-17-13-19-4-2-10-27-25(19)30-23(17)21(15)28-20(14)22(16)29-24(18)26-9-1/h1-4,9-13H,5-8H2
InChIKeyMZHIDJZYDCAULR-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.50
Rot. Bonds

About 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene

2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene (PubChem CID 13449160) has the molecular formula C25H17N5 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene.

Molecular Properties

Compound Name2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene
PubChem CID13449160
Molecular FormulaC25H17N5
Molecular Weight387.45 g/mol
Exact Mass387.15
IUPAC Name2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene
SMILESc1cnc2nc3c(cc2c1)CCc1cc2c(nc1-3)-c1nc3ncccc3cc1CC2
InChIInChI=1S/C25H17N5/c1-3-18-12-16-7-5-14-11-15-6-8-17-13-19-4-2-10-27-25(19)30-23(17)21(15)28-20(14)22(16)29-24(18)26-9-1/h1-4,9-13H,5-8H2
InChIKeyMZHIDJZYDCAULR-UHFFFAOYSA-N
XLogP4.50
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene with MolForge

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Related Compounds

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2,3-Diphenylpyrido[2,3-b]pyrazine
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2-Methyl-N~1~-[3-(Pyridin-4-Yl)-2,6-Naphthyridin-1-Yl]propane-1,2-Diamine
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CID 44434718
2-Phenyl-1,8-naphthyridine
CID 12333592
3-Phenylpyrido[2,3-b]pyrazine
CID 343554
(R)-2-methyl-3-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-1,8-naphthyridine
CID 11710694
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
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Frequently Asked Questions

What is the IUPAC name of 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene?
The IUPAC name of 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene (CID 13449160) is 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene.
What is the SMILES notation for 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene?
The canonical SMILES for 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene is c1cnc2nc3c(cc2c1)CCc1cc2c(nc1-3)-c1nc3ncccc3cc1CC2.
What is the InChIKey of 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene?
The InChIKey is MZHIDJZYDCAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5/c1-3-18-12-16-7-5-14-11-15-6-8-17-13-19-4-2-10-27-25(19)30-23(17)21(15)28-20(14)22(16)29-24(18)26-9-1/h1-4,9-13H,5-8H2.
What are the key properties of 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene?
2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene has a molecular weight of 387.45 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,27,29-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene is sourced from PubChem (CID 13449160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).