1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C18H22N2O4 — CID 125495422

IUPAC1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@H]3CCOC3)nccc2cc1C(N)=O
InChIInChI=1S/C18H22N2O4/c1-11(2)24-16-8-14-13(7-15(16)17(19)21)3-5-20-18(14)23-10-12-4-6-22-9-12/h3,5,7-8,11-12H,4,6,9-10H2,1-2H3,(H2,19,21)/t12-/m0/s1
InChIKeyCLFIDOLLOJDRHV-LBPRGKRZSA-N
MW330.38 g/mol
LogP2.54
Rot. Bonds6

About 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 125495422) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID125495422
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@H]3CCOC3)nccc2cc1C(N)=O
InChIInChI=1S/C18H22N2O4/c1-11(2)24-16-8-14-13(7-15(16)17(19)21)3-5-20-18(14)23-10-12-4-6-22-9-12/h3,5,7-8,11-12H,4,6,9-10H2,1-2H3,(H2,19,21)/t12-/m0/s1
InChIKeyCLFIDOLLOJDRHV-LBPRGKRZSA-N
XLogP2.54
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 125495422) is 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@H]3CCOC3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is CLFIDOLLOJDRHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(2)24-16-8-14-13(7-15(16)17(19)21)3-5-20-18(14)23-10-12-4-6-22-9-12/h3,5,7-8,11-12H,4,6,9-10H2,1-2H3,(H2,19,21)/t12-/m0/s1.
What are the key properties of 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 125495422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).