5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile

C18H19N3O3 — CID 145264168

IUPAC5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile
SMILESCOc1cc2c(OC)nccc2cc1C#N.O=C1CC2(CC2)CN1
InChIInChI=1S/C12H10N2O2.C6H9NO/c1-15-11-6-10-8(5-9(11)7-13)3-4-14-12(10)16-2;8-5-3-6(1-2-6)4-7-5/h3-6H,1-2H3;1-4H2,(H,7,8)
InChIKeyVNFSGVXJUPZMTM-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.41
Rot. Bonds2

About 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile

5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile (PubChem CID 145264168) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile
PubChem CID145264168
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile
SMILESCOc1cc2c(OC)nccc2cc1C#N.O=C1CC2(CC2)CN1
InChIInChI=1S/C12H10N2O2.C6H9NO/c1-15-11-6-10-8(5-9(11)7-13)3-4-14-12(10)16-2;8-5-3-6(1-2-6)4-7-5/h3-6H,1-2H3;1-4H2,(H,7,8)
InChIKeyVNFSGVXJUPZMTM-UHFFFAOYSA-N
XLogP2.41
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile
CID 137394898
1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 139472480
1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile
CID 126639429
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
CID 138679890
7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
CID 155092768
2-[1-(1-methoxyisoquinolin-7-yl)cyclopropyl]acetic acid
CID 117396222
1-chloro-7-ethenoxyisoquinoline-6-carbonitrile
CID 118414832
1-(1-methoxyisoquinolin-6-yl)cyclopropan-1-ol
CID 117306768
2-[3-chloro-2-[3-methoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]benzonitrile
CID 170696159
N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
8-[3-(2-aminoethoxy)-4-methoxybenzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 119063300

Frequently Asked Questions

What is the IUPAC name of 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile?
The IUPAC name of 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile (CID 145264168) is 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile?
The canonical SMILES for 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile is COc1cc2c(OC)nccc2cc1C#N.O=C1CC2(CC2)CN1.
What is the InChIKey of 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile?
The InChIKey is VNFSGVXJUPZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.C6H9NO/c1-15-11-6-10-8(5-9(11)7-13)3-4-14-12(10)16-2;8-5-3-6(1-2-6)4-7-5/h3-6H,1-2H3;1-4H2,(H,7,8).
What are the key properties of 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile?
5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 145264168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).