[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol

C23H32N4O3 — CID 135277794

IUPAC[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol
SMILESCOC(O)N1c2ccc(-c3cnn(C4CN(C)C4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C23H32N4O3/c1-15-7-8-20-21(27(15)23(28)29-3)10-9-19(22(20)30-18-5-4-6-18)16-11-24-26(12-16)17-13-25(2)14-17/h9-12,15,17-18,23,28H,4-8,13-14H2,1-3H3/t15-,23?/m0/s1
InChIKeyGNFARGBPTXUYKF-NGMICRHFSA-N
MW412.53 g/mol
LogP3.03
Rot. Bonds6

About [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol

[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol (PubChem CID 135277794) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol.

Molecular Properties

Compound Name[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol
PubChem CID135277794
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol
SMILESCOC(O)N1c2ccc(-c3cnn(C4CN(C)C4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C23H32N4O3/c1-15-7-8-20-21(27(15)23(28)29-3)10-9-19(22(20)30-18-5-4-6-18)16-11-24-26(12-16)17-13-25(2)14-17/h9-12,15,17-18,23,28H,4-8,13-14H2,1-3H3/t15-,23?/m0/s1
InChIKeyGNFARGBPTXUYKF-NGMICRHFSA-N
XLogP3.03
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
[(2S)-5-cyclobutyloxy-2-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118075626
5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 144846375
5-cyclobutyloxy-6-[1-(4-fluoropyrrolidin-3-yl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinoline
CID 155418683
1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118306073
[(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
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075687
(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
(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075908
(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075536
5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076348

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol?
The IUPAC name of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol (CID 135277794) is [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol.
What is the SMILES notation for [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol?
The canonical SMILES for [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol is COC(O)N1c2ccc(-c3cnn(C4CN(C)C4)c3)c(OC3CCC3)c2CC[C@@H]1C.
What is the InChIKey of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol?
The InChIKey is GNFARGBPTXUYKF-NGMICRHFSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-7-8-20-21(27(15)23(28)29-3)10-9-19(22(20)30-18-5-4-6-18)16-11-24-26(12-16)17-13-25(2)14-17/h9-12,15,17-18,23,28H,4-8,13-14H2,1-3H3/t15-,23?/m0/s1.
What are the key properties of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol?
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol has a molecular weight of 412.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-methoxymethanol is sourced from PubChem (CID 135277794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).