1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C21H27N3O5 — CID 134214164

IUPAC1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CC(C(C)(C)O)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C21H27N3O5/c1-11(2)29-17-9-14-12(7-15(17)18(22)25)5-6-23-20(14)28-10-13-8-16(19(26)24-13)21(3,4)27/h5-7,9,11,13,16,27H,8,10H2,1-4H3,(H2,22,25)(H,24,26)/t13-,16?/m0/s1
InChIKeyKZCIEOHSFLCQJE-KNVGNIICSA-N
MW401.46 g/mol
LogP1.78
Rot. Bonds7

About 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 134214164) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID134214164
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CC(C(C)(C)O)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C21H27N3O5/c1-11(2)29-17-9-14-12(7-15(17)18(22)25)5-6-23-20(14)28-10-13-8-16(19(26)24-13)21(3,4)27/h5-7,9,11,13,16,27H,8,10H2,1-4H3,(H2,22,25)(H,24,26)/t13-,16?/m0/s1
InChIKeyKZCIEOHSFLCQJE-KNVGNIICSA-N
XLogP1.78
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414884
1-[[(2S,4S)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414742
1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972371
1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414670
1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460860
1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460969
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 125495422
1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972445
1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134490785
3-methyl-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 166972512
3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 166972479

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 134214164) is 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3CC(C(C)(C)O)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is KZCIEOHSFLCQJE-KNVGNIICSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-11(2)29-17-9-14-12(7-15(17)18(22)25)5-6-23-20(14)28-10-13-8-16(19(26)24-13)21(3,4)27/h5-7,9,11,13,16,27H,8,10H2,1-4H3,(H2,22,25)(H,24,26)/t13-,16?/m0/s1.
What are the key properties of 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134214164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).