(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine

C17H23N3O2 — CID 134490418

IUPAC(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc([N+](=O)[O-])c(N)cc13
InChIInChI=1S/C17H23N3O2/c1-19-7-6-17-5-3-2-4-12(17)15(19)8-11-9-16(20(21)22)14(18)10-13(11)17/h9-10,12,15H,2-8,18H2,1H3/t12-,15+,17+/m1/s1
InChIKeyRDJNSASQHRXOGO-PVUWLOKVSA-N
MW301.39 g/mol
LogP2.87
Rot. Bonds1

About (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine

(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine (PubChem CID 134490418) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine.

Molecular Properties

Compound Name(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine
PubChem CID134490418
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc([N+](=O)[O-])c(N)cc13
InChIInChI=1S/C17H23N3O2/c1-19-7-6-17-5-3-2-4-12(17)15(19)8-11-9-16(20(21)22)14(18)10-13(11)17/h9-10,12,15H,2-8,18H2,1H3/t12-,15+,17+/m1/s1
InChIKeyRDJNSASQHRXOGO-PVUWLOKVSA-N
XLogP2.87
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide
CID 122690011
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 54529902
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
N-[(9R,10R)-5-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]-2-chloroacetamide
CID 134490399
(1R,9R,10S)-4,17-dimethyl-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 137359929
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722
(1R,9R,10S)-4-(deuteriomethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87317360
[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]methanol
CID 68916875
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine?
The IUPAC name of (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine (CID 134490418) is (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine.
What is the SMILES notation for (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine?
The canonical SMILES for (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine is CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc([N+](=O)[O-])c(N)cc13.
What is the InChIKey of (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine?
The InChIKey is RDJNSASQHRXOGO-PVUWLOKVSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-7-6-17-5-3-2-4-12(17)15(19)8-11-9-16(20(21)22)14(18)10-13(11)17/h9-10,12,15H,2-8,18H2,1H3/t12-,15+,17+/m1/s1.
What are the key properties of (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine?
(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine has a molecular weight of 301.39 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine is sourced from PubChem (CID 134490418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).