3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid

C33H22N6O2 — CID 10165548

IUPAC3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1cc2c(nc1-4)-c1nc3ncccc3cc1CC2
InChIInChI=1S/C33H22N6O2/c40-33(41)24-10-9-16-3-4-20-14-23-15-21-8-6-18-12-17-5-7-19-13-22-2-1-11-34-31(22)37-29(19)26(17)36-27(18)30(21)39-32(23)38-28(20)25(16)35-24/h1-2,9-15H,3-8H2,(H,40,41)
InChIKeyFOELPGLFILZJTL-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.36
Rot. Bonds1

About 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid

3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid (PubChem CID 10165548) has the molecular formula C33H22N6O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid.

Molecular Properties

Compound Name3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid
PubChem CID10165548
Molecular FormulaC33H22N6O2
Molecular Weight534.58 g/mol
Exact Mass534.18
IUPAC Name3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1cc2c(nc1-4)-c1nc3ncccc3cc1CC2
InChIInChI=1S/C33H22N6O2/c40-33(41)24-10-9-16-3-4-20-14-23-15-21-8-6-18-12-17-5-7-19-13-22-2-1-11-34-31(22)37-29(19)26(17)36-27(18)30(21)39-32(23)38-28(20)25(16)35-24/h1-2,9-15H,3-8H2,(H,40,41)
InChIKeyFOELPGLFILZJTL-UHFFFAOYSA-N
XLogP5.36
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid with MolForge

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Related Compounds

1,8-Naphthyridine-2-carboxylic acid
CID 735156
4-(8-Morpholino-2-(2-(quinolin-2-yl)ethyl)imidazo[1,2-a]pyrazin-5-yl)benzoic acid
CID 86345901
5-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxylic acid
CID 123133235
3-Methyl-2-(4-phenylphenyl)-1,8-naphthyridine-4-carboxylic acid
CID 145969566
3-Methyl-1,8-naphthyridine-2-carboxylic acid
CID 83668862
1,8-Naphthyridine-2-carboxylic acid monohydrate
CID 20849939
4-(((2-(Pyridin-3-yl)-7-(4-vinylphenyl)quinazolin-4-yl)amino)methyl)benzoic acid
CID 176911485
4-(((2-(Pyridin-4-yl)-7-(4-vinylphenyl)quinazolin-4-yl)amino)methyl)benzoic acid
CID 176911492
7-[3-(Trifluoromethyl)pyridin-2-yl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridine-2-carboxylic acid
CID 57561095
5-(Trifluoromethyl)-6-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645518
5-(Trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid
CID 58645528
5-(Trifluoromethyl)-6-[8-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carboxylic acid
CID 58645608

Frequently Asked Questions

What is the IUPAC name of 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
The IUPAC name of 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid (CID 10165548) is 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid.
What is the SMILES notation for 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
The canonical SMILES for 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid is O=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1cc2c(nc1-4)-c1nc3ncccc3cc1CC2.
What is the InChIKey of 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
The InChIKey is FOELPGLFILZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N6O2/c40-33(41)24-10-9-16-3-4-20-14-23-15-21-8-6-18-12-17-5-7-19-13-22-2-1-11-34-31(22)37-29(19)26(17)36-27(18)30(21)39-32(23)38-28(20)25(16)35-24/h1-2,9-15H,3-8H2,(H,40,41).
What are the key properties of 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid has a molecular weight of 534.58 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid is sourced from PubChem (CID 10165548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).