(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C18H29N3O2 — CID 95219491

IUPAC(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCC(C)Cn1nc(C(=O)O)c2c1CC[C@H](N1CCCCCC1)C2
InChIInChI=1S/C18H29N3O2/c1-13(2)12-21-16-8-7-14(20-9-5-3-4-6-10-20)11-15(16)17(19-21)18(22)23/h13-14H,3-12H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyKNWBKIIGADMJPN-AWEZNQCLSA-N
MW319.45 g/mol
LogP2.97
Rot. Bonds4

About (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95219491) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95219491
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCC(C)Cn1nc(C(=O)O)c2c1CC[C@H](N1CCCCCC1)C2
InChIInChI=1S/C18H29N3O2/c1-13(2)12-21-16-8-7-14(20-9-5-3-4-6-10-20)11-15(16)17(19-21)18(22)23/h13-14H,3-12H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyKNWBKIIGADMJPN-AWEZNQCLSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95219491) is (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CC(C)Cn1nc(C(=O)O)c2c1CC[C@H](N1CCCCCC1)C2.
What is the InChIKey of (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is KNWBKIIGADMJPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)12-21-16-8-7-14(20-9-5-3-4-6-10-20)11-15(16)17(19-21)18(22)23/h13-14H,3-12H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95219491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).