methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C30H35N3O4 — CID 118075687

IUPACmethyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC(OCc5ccccc5)C4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C30H35N3O4/c1-20-11-12-27-28(33(20)30(34)35-2)14-13-26(29(27)37-24-9-6-10-24)22-17-31-32(18-22)23-15-25(16-23)36-19-21-7-4-3-5-8-21/h3-5,7-8,13-14,17-18,20,23-25H,6,9-12,15-16,19H2,1-2H3/t20-,23?,25?/m0/s1
InChIKeyPUNINPSCLYVFGS-UPDUBSDMSA-N
MW501.63 g/mol
LogP6.31
Rot. Bonds7

About methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075687) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075687
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Namemethyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC(OCc5ccccc5)C4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C30H35N3O4/c1-20-11-12-27-28(33(20)30(34)35-2)14-13-26(29(27)37-24-9-6-10-24)22-17-31-32(18-22)23-15-25(16-23)36-19-21-7-4-3-5-8-21/h3-5,7-8,13-14,17-18,20,23-25H,6,9-12,15-16,19H2,1-2H3/t20-,23?,25?/m0/s1
InChIKeyPUNINPSCLYVFGS-UPDUBSDMSA-N
XLogP6.31
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155317550
1-[5-cyclopentyloxy-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123768060
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoroethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076120
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2,2-difluoropropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075852
5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 144846375
methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076290
methyl 5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076289
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075667
(2S)-5-cyclobutyloxy-2-methyl-6-[1-[(2S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076247
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075666
(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075908
methyl (2S)-5-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076101

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075687) is methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CC(OCc5ccccc5)C4)c3)c(OC3CCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PUNINPSCLYVFGS-UPDUBSDMSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-20-11-12-27-28(33(20)30(34)35-2)14-13-26(29(27)37-24-9-6-10-24)22-17-31-32(18-22)23-15-25(16-23)36-19-21-7-4-3-5-8-21/h3-5,7-8,13-14,17-18,20,23-25H,6,9-12,15-16,19H2,1-2H3/t20-,23?,25?/m0/s1.
What are the key properties of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).