(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid

C22H30N2O8 — CID 158743909

IUPAC(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid
SMILESCNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2.2C2H2O4/c1-19-14-7-6-13-11-17-15-5-3-4-8-18(15,16(13)12-14)9-10-20(17)2;2*3-1(4)2(5)6/h6-7,12,15,17,19H,3-5,8-11H2,1-2H3;2*(H,3,4)(H,5,6)/t15-,17+,18+;;/m0../s1
InChIKeyIMQJFRGWFLHGOP-AZVNSBTFSA-N
MW450.49 g/mol
LogP1.73
Rot. Bonds1

About (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid

(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid (PubChem CID 158743909) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid.

Molecular Properties

Compound Name(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid
PubChem CID158743909
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid
SMILESCNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2.2C2H2O4/c1-19-14-7-6-13-11-17-15-5-3-4-8-18(15,16(13)12-14)9-10-20(17)2;2*3-1(4)2(5)6/h6-7,12,15,17,19H,3-5,8-11H2,1-2H3;2*(H,3,4)(H,5,6)/t15-,17+,18+;;/m0../s1
InChIKeyIMQJFRGWFLHGOP-AZVNSBTFSA-N
XLogP1.73
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl)acetamide
CID 15767677
N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 19785447
1-(4-Benzylnaphthalen-1-yl)piperazine;oxalic acid
CID 44390022
Oxalic acid;1-(4-phenylnaphthalen-1-yl)piperazine
CID 44390104
US10766864, Example 33
CID 122690090
Preparation of N-(2-methoxyethyl)-17-methylmorphinan-3-amine
CID 122690107
Preparation of tert-butyl (17-methylmorphinan-3-yl)carbamate
CID 122695630
US10766864, Example 60
CID 122695632
US10766864, Example 42
CID 134486943
1,6-Hexanediamine, N,N-diethyl-N'-(6-methylbiphenyl-3-yl)-, dioxalate, hydrate
CID 29947
(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 15934555
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]aniline;oxalic acid
CID 23333339

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid?
The IUPAC name of (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid (CID 158743909) is (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid.
What is the SMILES notation for (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid?
The canonical SMILES for (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid is CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid?
The InChIKey is IMQJFRGWFLHGOP-AZVNSBTFSA-N. The full InChI is InChI=1S/C18H26N2.2C2H2O4/c1-19-14-7-6-13-11-17-15-5-3-4-8-18(15,16(13)12-14)9-10-20(17)2;2*3-1(4)2(5)6/h6-7,12,15,17,19H,3-5,8-11H2,1-2H3;2*(H,3,4)(H,5,6)/t15-,17+,18+;;/m0../s1.
What are the key properties of (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid?
(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid has a molecular weight of 450.49 g/mol, XLogP of 1.73, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid is sourced from PubChem (CID 158743909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).