(3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid

C19H26N4O4 — CID 56897101

IUPAC(3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN(C(=O)c2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C19H26N4O4/c24-17(22-7-3-4-8-22)12-9-13(19(26)27)11-23(10-12)18(25)16-14-5-1-2-6-15(14)20-21-16/h12-13H,1-11H2,(H,20,21)(H,26,27)/t12-,13+/m1/s1
InChIKeyALMGPLSYWJBULD-OLZOCXBDSA-N
MW374.44 g/mol
LogP1.07
Rot. Bonds3

About (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid

(3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56897101) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID56897101
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN(C(=O)c2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C19H26N4O4/c24-17(22-7-3-4-8-22)12-9-13(19(26)27)11-23(10-12)18(25)16-14-5-1-2-6-15(14)20-21-16/h12-13H,1-11H2,(H,20,21)(H,26,27)/t12-,13+/m1/s1
InChIKeyALMGPLSYWJBULD-OLZOCXBDSA-N
XLogP1.07
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid (CID 56897101) is (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN(C(=O)c2n[nH]c3c2CCCC3)C1.
What is the InChIKey of (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is ALMGPLSYWJBULD-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H26N4O4/c24-17(22-7-3-4-8-22)12-9-13(19(26)27)11-23(10-12)18(25)16-14-5-1-2-6-15(14)20-21-16/h12-13H,1-11H2,(H,20,21)(H,26,27)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid?
(3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56897101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).