4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile

C26H22N6O3S — CID 5302205

IUPAC4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
SMILESN#CC1=C2N=C(N)c3c(sc4c3C3CCN4CC3)N2C2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H22N6O3S/c27-12-16-19(14-3-1-4-15(11-14)32(34)35)21-17(5-2-6-18(21)33)31-24(16)29-23(28)22-20-13-7-9-30(10-8-13)25(20)36-26(22)31/h1,3-4,11,13,19H,2,5-10H2,(H2,28,29)
InChIKeyCKURAXPXBXCSIC-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.42
Rot. Bonds2

About 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile

4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile (PubChem CID 5302205) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile.

Molecular Properties

Compound Name4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
PubChem CID5302205
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
SMILESN#CC1=C2N=C(N)c3c(sc4c3C3CCN4CC3)N2C2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H22N6O3S/c27-12-16-19(14-3-1-4-15(11-14)32(34)35)21-17(5-2-6-18(21)33)31-24(16)29-23(28)22-20-13-7-9-30(10-8-13)25(20)36-26(22)31/h1,3-4,11,13,19H,2,5-10H2,(H2,28,29)
InChIKeyCKURAXPXBXCSIC-UHFFFAOYSA-N
XLogP4.42
TPSA128.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile with MolForge

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Related Compounds

4-amino-8-(4-methoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
CID 5302768
(8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
CID 98073801
4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
CID 5302158
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
2-amino-1-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4599331
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4542073
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844352

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?
The IUPAC name of 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile (CID 5302205) is 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile.
What is the SMILES notation for 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?
The canonical SMILES for 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile is N#CC1=C2N=C(N)c3c(sc4c3C3CCN4CC3)N2C2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?
The InChIKey is CKURAXPXBXCSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c27-12-16-19(14-3-1-4-15(11-14)32(34)35)21-17(5-2-6-18(21)33)31-24(16)29-23(28)22-20-13-7-9-30(10-8-13)25(20)36-26(22)31/h1,3-4,11,13,19H,2,5-10H2,(H2,28,29).
What are the key properties of 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?
4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile has a molecular weight of 498.57 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-(3-nitrophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile is sourced from PubChem (CID 5302205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).