(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid

C18H25N3O4 — CID 163316039

IUPAC(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2[nH]nc3ccc(OC)cc23)C[C@@H]1O
InChIInChI=1S/C18H25N3O4/c1-3-6-18(17(23)24)7-8-21(11-16(18)22)10-15-13-9-12(25-2)4-5-14(13)19-20-15/h4-5,9,16,22H,3,6-8,10-11H2,1-2H3,(H,19,20)(H,23,24)/t16-,18-/m0/s1
InChIKeySCMSVNXRYDKCJZ-WMZOPIPTSA-N
MW347.42 g/mol
LogP2.01
Rot. Bonds6

About (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 163316039) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID163316039
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2[nH]nc3ccc(OC)cc23)C[C@@H]1O
InChIInChI=1S/C18H25N3O4/c1-3-6-18(17(23)24)7-8-21(11-16(18)22)10-15-13-9-12(25-2)4-5-14(13)19-20-15/h4-5,9,16,22H,3,6-8,10-11H2,1-2H3,(H,19,20)(H,23,24)/t16-,18-/m0/s1
InChIKeySCMSVNXRYDKCJZ-WMZOPIPTSA-N
XLogP2.01
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
2-ethyl-8-[(5-methoxy-2H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70719515
(3R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135092042
7-[(5-methoxy-2H-indazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70718335
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
5-methoxy-3-[[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]methyl]-2H-indazole
CID 70716523
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid (CID 163316039) is (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2[nH]nc3ccc(OC)cc23)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is SCMSVNXRYDKCJZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-6-18(17(23)24)7-8-21(11-16(18)22)10-15-13-9-12(25-2)4-5-14(13)19-20-15/h4-5,9,16,22H,3,6-8,10-11H2,1-2H3,(H,19,20)(H,23,24)/t16-,18-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163316039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).