3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid

C23H12N2O3 — CID 87354527

IUPAC3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid
SMILESNc1nc(=O)c2c(C(=O)O)c3cccc4c5cccc6cccc(c65)c(c12)c34
InChIInChI=1S/C23H12N2O3/c24-21-19-17-13-8-2-5-10-4-1-6-11(15(10)13)12-7-3-9-14(16(12)17)18(23(27)28)20(19)22(26)25-21/h1-9H,(H,27,28)(H2,24,25,26)
InChIKeyVXTNLELUPSGPAI-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.36
Rot. Bonds1

About 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid

3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid (PubChem CID 87354527) has the molecular formula C23H12N2O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid
PubChem CID87354527
Molecular FormulaC23H12N2O3
Molecular Weight364.36 g/mol
Exact Mass364.08
IUPAC Name3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid
SMILESNc1nc(=O)c2c(C(=O)O)c3cccc4c5cccc6cccc(c65)c(c12)c34
InChIInChI=1S/C23H12N2O3/c24-21-19-17-13-8-2-5-10-4-1-6-11(15(10)13)12-7-3-9-14(16(12)17)18(23(27)28)20(19)22(26)25-21/h1-9H,(H,27,28)(H2,24,25,26)
InChIKeyVXTNLELUPSGPAI-UHFFFAOYSA-N
XLogP4.36
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid with MolForge

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Related Compounds

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CID 154265752
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CID 175230474
CID 175900805
CID 175900805
perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
CID 162083064
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
1-(hydrazinecarbonyl)perylene-2-carboxylic acid
CID 87405110
benzo[k]fluoranthene-7,12-dicarboxylic acid
CID 170873622
2-perylen-1-ylacetic acid
CID 161167078

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid?
The IUPAC name of 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid (CID 87354527) is 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid.
What is the SMILES notation for 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid?
The canonical SMILES for 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid is Nc1nc(=O)c2c(C(=O)O)c3cccc4c5cccc6cccc(c65)c(c12)c34.
What is the InChIKey of 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid?
The InChIKey is VXTNLELUPSGPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N2O3/c24-21-19-17-13-8-2-5-10-4-1-6-11(15(10)13)12-7-3-9-14(16(12)17)18(23(27)28)20(19)22(26)25-21/h1-9H,(H,27,28)(H2,24,25,26).
What are the key properties of 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid?
3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-oxo-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,3,6,8,10,12(22),13,15,17(23),18,20-undecaene-7-carboxylic acid is sourced from PubChem (CID 87354527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).