(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide

C19H26N4O3 — CID 143374782

IUPAC(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(N)=O)oc2ncccc12.O=CN1CCC2CCCC[C@@H]2C1
InChIInChI=1S/C10H17NO.C9H9N3O2/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-11-6-5-3-2-4-12-9(5)14-7(6)8(10)13/h8-10H,1-7H2;2-4,11H,1H3,(H2,10,13)/t9?,10-;/m1./s1
InChIKeyQKCRYONBNHQHLD-FJYJDOHQSA-N
MW358.44 g/mol
LogP2.62
Rot. Bonds3

About (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide

(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide (PubChem CID 143374782) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide
PubChem CID143374782
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(N)=O)oc2ncccc12.O=CN1CCC2CCCC[C@@H]2C1
InChIInChI=1S/C10H17NO.C9H9N3O2/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-11-6-5-3-2-4-12-9(5)14-7(6)8(10)13/h8-10H,1-7H2;2-4,11H,1H3,(H2,10,13)/t9?,10-;/m1./s1
InChIKeyQKCRYONBNHQHLD-FJYJDOHQSA-N
XLogP2.62
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide (CID 143374782) is (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide is CNc1c(C(N)=O)oc2ncccc12.O=CN1CCC2CCCC[C@@H]2C1.
What is the InChIKey of (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide?
The InChIKey is QKCRYONBNHQHLD-FJYJDOHQSA-N. The full InChI is InChI=1S/C10H17NO.C9H9N3O2/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-11-6-5-3-2-4-12-9(5)14-7(6)8(10)13/h8-10H,1-7H2;2-4,11H,1H3,(H2,10,13)/t9?,10-;/m1./s1.
What are the key properties of (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide?
(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde;3-(methylamino)furo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 143374782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).