1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid

C28H31Cl2N3O3 — CID 90355935

IUPAC1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)[C@@H](Oc1ccc2c(c1)CCC(CN1CCCC(C(=O)O)C1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C28H31Cl2N3O3/c1-16(2)26(18-7-10-24-23(13-18)27(30)32-31-24)36-21-8-9-22-17(12-21)5-6-19(25(22)29)14-33-11-3-4-20(15-33)28(34)35/h7-10,12-13,16,20,26H,3-6,11,14-15H2,1-2H3,(H,31,32)(H,34,35)/t20?,26-/m1/s1
InChIKeyNLCSGOONCMQTBG-NBXNUCLWSA-N
MW528.48 g/mol
LogP6.69
Rot. Bonds7

About 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid

1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 90355935) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID90355935
Molecular FormulaC28H31Cl2N3O3
Molecular Weight528.48 g/mol
Exact Mass527.17
IUPAC Name1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)[C@@H](Oc1ccc2c(c1)CCC(CN1CCCC(C(=O)O)C1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C28H31Cl2N3O3/c1-16(2)26(18-7-10-24-23(13-18)27(30)32-31-24)36-21-8-9-22-17(12-21)5-6-19(25(22)29)14-33-11-3-4-20(15-33)28(34)35/h7-10,12-13,16,20,26H,3-6,11,14-15H2,1-2H3,(H,31,32)(H,34,35)/t20?,26-/m1/s1
InChIKeyNLCSGOONCMQTBG-NBXNUCLWSA-N
XLogP6.69
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
CID 90356226
1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid
CID 90356292
1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
CID 175261181
ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 90356288
1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 90355998
1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid
CID 175261171
ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 175261206
(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 78322579
1-[[6-[[3-carbonochloridimidoyl-4-(propan-2-ylamino)phenyl]methoxy]-1-chloro-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
CID 144687710
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde
CID 90356365
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258

Frequently Asked Questions

What is the IUPAC name of 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid (CID 90355935) is 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid is CC(C)[C@@H](Oc1ccc2c(c1)CCC(CN1CCCC(C(=O)O)C1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is NLCSGOONCMQTBG-NBXNUCLWSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-16(2)26(18-7-10-24-23(13-18)27(30)32-31-24)36-21-8-9-22-17(12-21)5-6-19(25(22)29)14-33-11-3-4-20(15-33)28(34)35/h7-10,12-13,16,20,26H,3-6,11,14-15H2,1-2H3,(H,31,32)(H,34,35)/t20?,26-/m1/s1.
What are the key properties of 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid?
1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 528.48 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 90355935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).