22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

C27H18N6O4 — CID 10206644

IUPAC22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(-c2nc(O)cc(=O)[nH]2)nc1-4
InChIInChI=1S/C27H18N6O4/c34-19-11-20(35)31-26(30-19)17-7-5-12-1-3-14-9-16-10-15-4-2-13-6-8-18(27(36)37)29-22(13)24(15)33-25(16)32-23(14)21(12)28-17/h5-11H,1-4H2,(H,36,37)(H2,30,31,34,35)
InChIKeyBGMFKRUGINABTM-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.11
Rot. Bonds2

About 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (PubChem CID 10206644) has the molecular formula C27H18N6O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

Molecular Properties

Compound Name22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
PubChem CID10206644
Molecular FormulaC27H18N6O4
Molecular Weight490.48 g/mol
Exact Mass490.14
IUPAC Name22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(-c2nc(O)cc(=O)[nH]2)nc1-4
InChIInChI=1S/C27H18N6O4/c34-19-11-20(35)31-26(30-19)17-7-5-12-1-3-14-9-16-10-15-4-2-13-6-8-18(27(36)37)29-22(13)24(15)33-25(16)32-23(14)21(12)28-17/h5-11H,1-4H2,(H,36,37)(H2,30,31,34,35)
InChIKeyBGMFKRUGINABTM-UHFFFAOYSA-N
XLogP3.11
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid with MolForge

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Related Compounds

6-(4-Phenanthridin-6-ylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 129906552
6-[7-Methyl-5-[4-(trifluoromethyl)anilino]-1,8-naphthyridin-2-yl]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 58645492
5-(Trifluoromethyl)-6-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645518
5-(Trifluoromethyl)-6-[5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645711
5-(Fluoromethyl)-6-[5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344287
5-(Fluoromethyl)-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344364
5-(Fluoromethyl)-6-[7-methyl-5-[4-(trifluoromethyl)anilino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344402
Benzonaphthyridine carboxylic
CID 129872068
Potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid
CID 54611434
2,5,23,26-Tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid
CID 396254
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
9-Amino-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 10187490

Frequently Asked Questions

What is the IUPAC name of 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The IUPAC name of 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (CID 10206644) is 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.
What is the SMILES notation for 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The canonical SMILES for 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is O=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(-c2nc(O)cc(=O)[nH]2)nc1-4.
What is the InChIKey of 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The InChIKey is BGMFKRUGINABTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O4/c34-19-11-20(35)31-26(30-19)17-7-5-12-1-3-14-9-16-10-15-4-2-13-6-8-18(27(36)37)29-22(13)24(15)33-25(16)32-23(14)21(12)28-17/h5-11H,1-4H2,(H,36,37)(H2,30,31,34,35).
What are the key properties of 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is sourced from PubChem (CID 10206644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).