1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C19H21N3O4 — CID 139298140

IUPAC1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@]34CNC(=O)C3C4)nccc2cc1C(N)=O
InChIInChI=1S/C19H21N3O4/c1-10(2)26-15-6-12-11(5-13(15)16(20)23)3-4-21-18(12)25-9-19-7-14(19)17(24)22-8-19/h3-6,10,14H,7-9H2,1-2H3,(H2,20,23)(H,22,24)/t14?,19-/m0/s1
InChIKeyGYIYDDOJPVMQAW-PKDNWHCCSA-N
MW355.39 g/mol
LogP1.64
Rot. Bonds6

About 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 139298140) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID139298140
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@]34CNC(=O)C3C4)nccc2cc1C(N)=O
InChIInChI=1S/C19H21N3O4/c1-10(2)26-15-6-12-11(5-13(15)16(20)23)3-4-21-18(12)25-9-19-7-14(19)17(24)22-8-19/h3-6,10,14H,7-9H2,1-2H3,(H2,20,23)(H,22,24)/t14?,19-/m0/s1
InChIKeyGYIYDDOJPVMQAW-PKDNWHCCSA-N
XLogP1.64
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 139298140) is 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@]34CNC(=O)C3C4)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is GYIYDDOJPVMQAW-PKDNWHCCSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-10(2)26-15-6-12-11(5-13(15)16(20)23)3-4-21-18(12)25-9-19-7-14(19)17(24)22-8-19/h3-6,10,14H,7-9H2,1-2H3,(H2,20,23)(H,22,24)/t14?,19-/m0/s1.
What are the key properties of 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 139298140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).