5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid

C25H30N2O4 — CID 140681263

IUPAC5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCOc1cncc(C(=O)O)c1)CCN2CC1CC1
InChIInChI=1S/C25H30N2O4/c1-16-23-11-18-4-5-20(28)12-22(18)25(16,6-8-27(23)15-17-2-3-17)7-9-31-21-10-19(24(29)30)13-26-14-21/h4-5,10,12-14,16-17,23,28H,2-3,6-9,11,15H2,1H3,(H,29,30)/t16-,23+,25?/m0/s1
InChIKeyWEMLTKVCUBNMGP-SYZGEFGBSA-N
MW422.53 g/mol
LogP3.87
Rot. Bonds7

About 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid

5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid (PubChem CID 140681263) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid
PubChem CID140681263
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCOc1cncc(C(=O)O)c1)CCN2CC1CC1
InChIInChI=1S/C25H30N2O4/c1-16-23-11-18-4-5-20(28)12-22(18)25(16,6-8-27(23)15-17-2-3-17)7-9-31-21-10-19(24(29)30)13-26-14-21/h4-5,10,12-14,16-17,23,28H,2-3,6-9,11,15H2,1H3,(H,29,30)/t16-,23+,25?/m0/s1
InChIKeyWEMLTKVCUBNMGP-SYZGEFGBSA-N
XLogP3.87
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid with MolForge

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Related Compounds

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
4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
CID 134493542
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
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-[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
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 101103736
2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid
CID 118972704
1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid
CID 118972707
2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide
CID 131985508
(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90050524
N-(1-amino-1-oxopropan-2-yl)-4-[(1S,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]butanamide
CID 134324337

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid (CID 140681263) is 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid is C[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCOc1cncc(C(=O)O)c1)CCN2CC1CC1.
What is the InChIKey of 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid?
The InChIKey is WEMLTKVCUBNMGP-SYZGEFGBSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-23-11-18-4-5-20(28)12-22(18)25(16,6-8-27(23)15-17-2-3-17)7-9-31-21-10-19(24(29)30)13-26-14-21/h4-5,10,12-14,16-17,23,28H,2-3,6-9,11,15H2,1H3,(H,29,30)/t16-,23+,25?/m0/s1.
What are the key properties of 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid?
5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 140681263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).