4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione

C34H17NO2 — CID 170119409

IUPAC4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione
SMILESO=c1c2cccc3c2n2c4c5c(ccc4c(=O)c4cccc1c42)C1c2ccccc2C35c2ccccc21
InChIInChI=1S/C34H17NO2/c36-32-20-9-5-10-21-29(20)35-30-22(32)11-6-14-26(30)34-24-12-3-1-7-17(24)27(18-8-2-4-13-25(18)34)19-15-16-23(33(21)37)31(35)28(19)34/h1-16,27H
InChIKeyUNFAEWPUXVVVRJ-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.06
Rot. Bonds

About 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione

4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione (PubChem CID 170119409) has the molecular formula C34H17NO2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione.

Molecular Properties

Compound Name4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione
PubChem CID170119409
Molecular FormulaC34H17NO2
Molecular Weight471.52 g/mol
Exact Mass471.13
IUPAC Name4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione
SMILESO=c1c2cccc3c2n2c4c5c(ccc4c(=O)c4cccc1c42)C1c2ccccc2C35c2ccccc21
InChIInChI=1S/C34H17NO2/c36-32-20-9-5-10-21-29(20)35-30-22(32)11-6-14-26(30)34-24-12-3-1-7-17(24)27(18-8-2-4-13-25(18)34)19-15-16-23(33(21)37)31(35)28(19)34/h1-16,27H
InChIKeyUNFAEWPUXVVVRJ-UHFFFAOYSA-N
XLogP6.06
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione?
The IUPAC name of 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione (CID 170119409) is 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione.
What is the SMILES notation for 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione?
The canonical SMILES for 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione is O=c1c2cccc3c2n2c4c5c(ccc4c(=O)c4cccc1c42)C1c2ccccc2C35c2ccccc21.
What is the InChIKey of 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione?
The InChIKey is UNFAEWPUXVVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17NO2/c36-32-20-9-5-10-21-29(20)35-30-22(32)11-6-14-26(30)34-24-12-3-1-7-17(24)27(18-8-2-4-13-25(18)34)19-15-16-23(33(21)37)31(35)28(19)34/h1-16,27H.
What are the key properties of 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione?
4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione has a molecular weight of 471.52 g/mol, XLogP of 6.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azadecacyclo[20.6.6.14,12.01,6.02,21.03,18.05,10.023,28.029,34.016,35]pentatriaconta-2(21),3(18),5(10),6,8,12(35),13,15,19,23,25,27,29,31,33-pentadecaene-11,17-dione is sourced from PubChem (CID 170119409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).