1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene

C32H37N3O2 — CID 157089064

IUPAC1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene
SMILESO=[N+]([O-])c1cc2c3c(c1)c1c(n3CCC2)CCCCC1.c1cc2c3c(c1)c1c(n3CCC2)CCCCC1
InChIInChI=1S/C16H18N2O2.C16H19N/c19-18(20)12-9-11-5-4-8-17-15-7-3-1-2-6-13(15)14(10-12)16(11)17;1-2-8-13-14-9-4-6-12-7-5-11-17(16(12)14)15(13)10-3-1/h9-10H,1-8H2;4,6,9H,1-3,5,7-8,10-11H2
InChIKeyAELCCRHSLZWRFQ-UHFFFAOYSA-N
MW495.67 g/mol
LogP7.62
Rot. Bonds1

About 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene

1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene (PubChem CID 157089064) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene.

Molecular Properties

Compound Name1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene
PubChem CID157089064
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene
SMILESO=[N+]([O-])c1cc2c3c(c1)c1c(n3CCC2)CCCCC1.c1cc2c3c(c1)c1c(n3CCC2)CCCCC1
InChIInChI=1S/C16H18N2O2.C16H19N/c19-18(20)12-9-11-5-4-8-17-15-7-3-1-2-6-13(15)14(10-12)16(11)17;1-2-8-13-14-9-4-6-12-7-5-11-17(16(12)14)15(13)10-3-1/h9-10H,1-8H2;4,6,9H,1-3,5,7-8,10-11H2
InChIKeyAELCCRHSLZWRFQ-UHFFFAOYSA-N
XLogP7.62
TPSA53.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene with MolForge

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Related Compounds

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1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline
CID 158856696
N-cyclopropyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-12-amine
CID 84640227
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2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 19018637
23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
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1-nitro-2,3,4,5-tetrahydro-1-benzazepine
CID 54065851
1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-14-ylmethanamine
CID 84629848
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-ol
CID 116983852
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Frequently Asked Questions

What is the IUPAC name of 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene?
The IUPAC name of 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene (CID 157089064) is 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene.
What is the SMILES notation for 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene?
The canonical SMILES for 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene is O=[N+]([O-])c1cc2c3c(c1)c1c(n3CCC2)CCCCC1.c1cc2c3c(c1)c1c(n3CCC2)CCCCC1.
What is the InChIKey of 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene?
The InChIKey is AELCCRHSLZWRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C16H19N/c19-18(20)12-9-11-5-4-8-17-15-7-3-1-2-6-13(15)14(10-12)16(11)17;1-2-8-13-14-9-4-6-12-7-5-11-17(16(12)14)15(13)10-3-1/h9-10H,1-8H2;4,6,9H,1-3,5,7-8,10-11H2.
What are the key properties of 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene?
1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene has a molecular weight of 495.67 g/mol, XLogP of 7.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene is sourced from PubChem (CID 157089064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).