1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide

C20H25N3O3 — CID 144937044

IUPAC1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC3CCC4CNCC43)nccc2cc1C(N)=O
InChIInChI=1S/C20H25N3O3/c1-11(2)25-18-8-14-12(7-15(18)19(21)24)5-6-23-20(14)26-17-4-3-13-9-22-10-16(13)17/h5-8,11,13,16-17,22H,3-4,9-10H2,1-2H3,(H2,21,24)
InChIKeyDVRAVNWCMIWPQD-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.50
Rot. Bonds5

About 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide

1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 144937044) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID144937044
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC3CCC4CNCC43)nccc2cc1C(N)=O
InChIInChI=1S/C20H25N3O3/c1-11(2)25-18-8-14-12(7-15(18)19(21)24)5-6-23-20(14)26-17-4-3-13-9-22-10-16(13)17/h5-8,11,13,16-17,22H,3-4,9-10H2,1-2H3,(H2,21,24)
InChIKeyDVRAVNWCMIWPQD-UHFFFAOYSA-N
XLogP2.50
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 144937044) is 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC3CCC4CNCC43)nccc2cc1C(N)=O.
What is the InChIKey of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is DVRAVNWCMIWPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-11(2)25-18-8-14-12(7-15(18)19(21)24)5-6-23-20(14)26-17-4-3-13-9-22-10-16(13)17/h5-8,11,13,16-17,22H,3-4,9-10H2,1-2H3,(H2,21,24).
What are the key properties of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 144937044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).