1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide

C19H24N4O3 — CID 138679816

IUPAC1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(=O)NC1CCN(c2nccc3cc(C(N)=O)c(OC(C)C)cc23)C1
InChIInChI=1S/C19H24N4O3/c1-11(2)26-17-9-15-13(8-16(17)18(20)25)4-6-21-19(15)23-7-5-14(10-23)22-12(3)24/h4,6,8-9,11,14H,5,7,10H2,1-3H3,(H2,20,25)(H,22,24)
InChIKeyRLVLUJHNZMZAPN-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.84
Rot. Bonds5

About 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide

1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 138679816) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID138679816
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(=O)NC1CCN(c2nccc3cc(C(N)=O)c(OC(C)C)cc23)C1
InChIInChI=1S/C19H24N4O3/c1-11(2)26-17-9-15-13(8-16(17)18(20)25)4-6-21-19(15)23-7-5-14(10-23)22-12(3)24/h4,6,8-9,11,14H,5,7,10H2,1-3H3,(H2,20,25)(H,22,24)
InChIKeyRLVLUJHNZMZAPN-UHFFFAOYSA-N
XLogP1.84
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 138679816) is 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(=O)NC1CCN(c2nccc3cc(C(N)=O)c(OC(C)C)cc23)C1.
What is the InChIKey of 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is RLVLUJHNZMZAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-11(2)26-17-9-15-13(8-16(17)18(20)25)4-6-21-19(15)23-7-5-14(10-23)22-12(3)24/h4,6,8-9,11,14H,5,7,10H2,1-3H3,(H2,20,25)(H,22,24).
What are the key properties of 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 138679816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).