(5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C16H28N4O2 — CID 95202728

IUPAC(5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@H](N(C)CCN(C)C)C2
InChIInChI=1S/C16H28N4O2/c1-5-8-20-14-7-6-12(19(4)10-9-18(2)3)11-13(14)15(17-20)16(21)22/h12H,5-11H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyMEMYFXDJQCSBNQ-LBPRGKRZSA-N
MW308.43 g/mol
LogP1.34
Rot. Bonds7

About (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95202728) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95202728
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@H](N(C)CCN(C)C)C2
InChIInChI=1S/C16H28N4O2/c1-5-8-20-14-7-6-12(19(4)10-9-18(2)3)11-13(14)15(17-20)16(21)22/h12H,5-11H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyMEMYFXDJQCSBNQ-LBPRGKRZSA-N
XLogP1.34
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95202728) is (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCCn1nc(C(=O)O)c2c1CC[C@H](N(C)CCN(C)C)C2.
What is the InChIKey of (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is MEMYFXDJQCSBNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-5-8-20-14-7-6-12(19(4)10-9-18(2)3)11-13(14)15(17-20)16(21)22/h12H,5-11H2,1-4H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 308.43 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95202728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).