(2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

C34H43N5O4 — CID 155408408

IUPAC(2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCc1cc(Oc2c(-c3cnn(C4CCN(C(=O)O)[C@H](C(C)(C)C)C4)c3)ccc3c2CCC(C)N3C(=O)C2CC2)cc(C)n1
InChIInChI=1S/C34H43N5O4/c1-20-15-26(16-21(2)36-20)43-31-27(11-12-29-28(31)10-7-22(3)39(29)32(40)23-8-9-23)24-18-35-38(19-24)25-13-14-37(33(41)42)30(17-25)34(4,5)6/h11-12,15-16,18-19,22-23,25,30H,7-10,13-14,17H2,1-6H3,(H,41,42)/t22?,25?,30-/m0/s1
InChIKeyXDZLDFJXCIKQFP-BYQFEBCPSA-N
MW585.75 g/mol
LogP7.16
Rot. Bonds5

About (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

(2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155408408) has the molecular formula C34H43N5O4 and a molecular weight of 585.75 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID155408408
Molecular FormulaC34H43N5O4
Molecular Weight585.75 g/mol
Exact Mass585.33
IUPAC Name(2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCc1cc(Oc2c(-c3cnn(C4CCN(C(=O)O)[C@H](C(C)(C)C)C4)c3)ccc3c2CCC(C)N3C(=O)C2CC2)cc(C)n1
InChIInChI=1S/C34H43N5O4/c1-20-15-26(16-21(2)36-20)43-31-27(11-12-29-28(31)10-7-22(3)39(29)32(40)23-8-9-23)24-18-35-38(19-24)25-13-14-37(33(41)42)30(17-25)34(4,5)6/h11-12,15-16,18-19,22-23,25,30H,7-10,13-14,17H2,1-6H3,(H,41,42)/t22?,25?,30-/m0/s1
InChIKeyXDZLDFJXCIKQFP-BYQFEBCPSA-N
XLogP7.16
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[5-(3,5-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118306163
cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118075769
(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075485
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635156
5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305997
[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635145
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118075511
(2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306157
[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076159
2-[[1-(cyclopropanecarbonyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carbonitrile
CID 123522593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 155408408) is (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is Cc1cc(Oc2c(-c3cnn(C4CCN(C(=O)O)[C@H](C(C)(C)C)C4)c3)ccc3c2CCC(C)N3C(=O)C2CC2)cc(C)n1.
What is the InChIKey of (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is XDZLDFJXCIKQFP-BYQFEBCPSA-N. The full InChI is InChI=1S/C34H43N5O4/c1-20-15-26(16-21(2)36-20)43-31-27(11-12-29-28(31)10-7-22(3)39(29)32(40)23-8-9-23)24-18-35-38(19-24)25-13-14-37(33(41)42)30(17-25)34(4,5)6/h11-12,15-16,18-19,22-23,25,30H,7-10,13-14,17H2,1-6H3,(H,41,42)/t22?,25?,30-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
(2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 585.75 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[4-[1-(cyclopropanecarbonyl)-5-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155408408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).