1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C22H27N3O6 — CID 134490785

IUPAC1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3CC(C4(O)COC4)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C22H27N3O6/c1-12(2)31-18-9-15-13(7-16(18)19(23)26)3-5-24-21(15)30-6-4-14-8-17(20(27)25-14)22(28)10-29-11-22/h3,5,7,9,12,14,17,28H,4,6,8,10-11H2,1-2H3,(H2,23,26)(H,25,27)/t14-,17?/m1/s1
InChIKeyPBERUYONYZUCBX-XPCCGILXSA-N
MW429.47 g/mol
LogP1.16
Rot. Bonds8

About 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 134490785) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID134490785
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3CC(C4(O)COC4)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C22H27N3O6/c1-12(2)31-18-9-15-13(7-16(18)19(23)26)3-5-24-21(15)30-6-4-14-8-17(20(27)25-14)22(28)10-29-11-22/h3,5,7,9,12,14,17,28H,4,6,8,10-11H2,1-2H3,(H2,23,26)(H,25,27)/t14-,17?/m1/s1
InChIKeyPBERUYONYZUCBX-XPCCGILXSA-N
XLogP1.16
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 134490785) is 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OCC[C@@H]3CC(C4(O)COC4)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is PBERUYONYZUCBX-XPCCGILXSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-12(2)31-18-9-15-13(7-16(18)19(23)26)3-5-24-21(15)30-6-4-14-8-17(20(27)25-14)22(28)10-29-11-22/h3,5,7,9,12,14,17,28H,4,6,8,10-11H2,1-2H3,(H2,23,26)(H,25,27)/t14-,17?/m1/s1.
What are the key properties of 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134490785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).