6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid

C18H16N2O3 — CID 155525977

IUPAC6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESC[C@@]12Cc3ccccc3[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C18H16N2O3/c1-18-8-10-4-2-3-5-12(10)14(18)15(18)16(21)20-13-7-6-11(9-19-13)17(22)23/h2-7,9,14-15H,8H2,1H3,(H,22,23)(H,19,20,21)/t14-,15+,18-/m1/s1
InChIKeyWKEZJMJNKWJEEV-RVKKMQEKSA-N
MW308.34 g/mol
LogP2.69
Rot. Bonds3

About 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid

6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 155525977) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID155525977
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESC[C@@]12Cc3ccccc3[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C18H16N2O3/c1-18-8-10-4-2-3-5-12(10)14(18)15(18)16(21)20-13-7-6-11(9-19-13)17(22)23/h2-7,9,14-15H,8H2,1H3,(H,22,23)(H,19,20,21)/t14-,15+,18-/m1/s1
InChIKeyWKEZJMJNKWJEEV-RVKKMQEKSA-N
XLogP2.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 155525977) is 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid is C[C@@]12Cc3ccccc3[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is WKEZJMJNKWJEEV-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-18-8-10-4-2-3-5-12(10)14(18)15(18)16(21)20-13-7-6-11(9-19-13)17(22)23/h2-7,9,14-15H,8H2,1H3,(H,22,23)(H,19,20,21)/t14-,15+,18-/m1/s1.
What are the key properties of 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155525977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).