4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide

C24H29N3O3 — CID 140945820

IUPAC4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCNC(=O)c1ccc(C(N)=O)cc1)CCN2C
InChIInChI=1S/C24H29N3O3/c1-15-21-13-18-7-8-19(28)14-20(18)24(15,10-12-27(21)2)9-11-26-23(30)17-5-3-16(4-6-17)22(25)29/h3-8,14-15,21,28H,9-13H2,1-2H3,(H2,25,29)(H,26,30)/t15-,21+,24?/m0/s1
InChIKeyXSGAUWRSCQVZRM-DSDHQSTFSA-N
MW407.51 g/mol
LogP2.45
Rot. Bonds5

About 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide

4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide (PubChem CID 140945820) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide
PubChem CID140945820
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCNC(=O)c1ccc(C(N)=O)cc1)CCN2C
InChIInChI=1S/C24H29N3O3/c1-15-21-13-18-7-8-19(28)14-20(18)24(15,10-12-27(21)2)9-11-26-23(30)17-5-3-16(4-6-17)22(25)29/h3-8,14-15,21,28H,9-13H2,1-2H3,(H2,25,29)(H,26,30)/t15-,21+,24?/m0/s1
InChIKeyXSGAUWRSCQVZRM-DSDHQSTFSA-N
XLogP2.45
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048844
(1R,9R,13R)-1-[2-(dimethylamino)ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 131985527
2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide
CID 72695393
4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid
CID 118262256
(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 118972899
N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide
CID 158316968
4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide
CID 158839651
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
(9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 140945842
4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
CID 72695390
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(1R,9R,13R)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90673967

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide (CID 140945820) is 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide is C[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCNC(=O)c1ccc(C(N)=O)cc1)CCN2C.
What is the InChIKey of 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide?
The InChIKey is XSGAUWRSCQVZRM-DSDHQSTFSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15-21-13-18-7-8-19(28)14-20(18)24(15,10-12-27(21)2)9-11-26-23(30)17-5-3-16(4-6-17)22(25)29/h3-8,14-15,21,28H,9-13H2,1-2H3,(H2,25,29)(H,26,30)/t15-,21+,24?/m0/s1.
What are the key properties of 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide?
4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 407.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 140945820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).