1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

C21H25N3O4 — CID 70705760

IUPAC1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCOc1cccc2c1OCC(CN1CCC(C(=O)O)(n3cc(C)cn3)CC1)=C2
InChIInChI=1S/C21H25N3O4/c1-15-11-22-24(12-15)21(20(25)26)6-8-23(9-7-21)13-16-10-17-4-3-5-18(27-2)19(17)28-14-16/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,25,26)
InChIKeyIHVULTSMOIXMMJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.55
Rot. Bonds5

About 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 70705760) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID70705760
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCOc1cccc2c1OCC(CN1CCC(C(=O)O)(n3cc(C)cn3)CC1)=C2
InChIInChI=1S/C21H25N3O4/c1-15-11-22-24(12-15)21(20(25)26)6-8-23(9-7-21)13-16-10-17-4-3-5-18(27-2)19(17)28-14-16/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,25,26)
InChIKeyIHVULTSMOIXMMJ-UHFFFAOYSA-N
XLogP2.55
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95219403
methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50979082
1-[1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 25280743
[4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl]methanol
CID 70705472
11-[(8-methoxy-2H-chromen-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171153309
benzyl 8-methoxy-2H-chromene-3-carboxylate
CID 1475910
1-[(8-methoxy-2H-chromene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119113812
8-methoxy-2H-chromene-3-carboxylate
CID 6933959
(2S)-1-(8-methoxy-2H-chromene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365618
(11S)-11-benzyl-21-methoxy-15-[(8-methoxy-2H-chromen-3-yl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585692
2-[1-[(8-methoxy-2H-chromene-3-carbonyl)amino]cyclobutyl]acetic acid
CID 119217095
2-[4-(8-methoxy-2H-chromene-3-carbonyl)morpholin-2-yl]acetic acid
CID 119247509

Frequently Asked Questions

What is the IUPAC name of 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 70705760) is 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is COc1cccc2c1OCC(CN1CCC(C(=O)O)(n3cc(C)cn3)CC1)=C2.
What is the InChIKey of 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is IHVULTSMOIXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-11-22-24(12-15)21(20(25)26)6-8-23(9-7-21)13-16-10-17-4-3-5-18(27-2)19(17)28-14-16/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70705760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).