8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide

C23H31N3O2 — CID 134188864

IUPAC8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide
SMILES[H]/N=C1\CCCC(CN2C=C=c3ccc(C(=O)NCCOC)c(CC)c3=C2)CC1
InChIInChI=1S/C23H31N3O2/c1-3-20-21(23(27)25-12-14-28-2)10-8-18-11-13-26(16-22(18)20)15-17-5-4-6-19(24)9-7-17/h8,10,13,16-17,24H,3-7,9,12,14-15H2,1-2H3,(H,25,27)/b24-19+
InChIKeyKZYDDUXBTYWXAK-LYBHJNIJSA-N
MW381.52 g/mol
LogP2.17
Rot. Bonds7

About 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide

8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide (PubChem CID 134188864) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide
PubChem CID134188864
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide
SMILES[H]/N=C1\CCCC(CN2C=C=c3ccc(C(=O)NCCOC)c(CC)c3=C2)CC1
InChIInChI=1S/C23H31N3O2/c1-3-20-21(23(27)25-12-14-28-2)10-8-18-11-13-26(16-22(18)20)15-17-5-4-6-19(24)9-7-17/h8,10,13,16-17,24H,3-7,9,12,14-15H2,1-2H3,(H,25,27)/b24-19+
InChIKeyKZYDDUXBTYWXAK-LYBHJNIJSA-N
XLogP2.17
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
The IUPAC name of 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide (CID 134188864) is 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
The canonical SMILES for 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide is [H]/N=C1\CCCC(CN2C=C=c3ccc(C(=O)NCCOC)c(CC)c3=C2)CC1.
What is the InChIKey of 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
The InChIKey is KZYDDUXBTYWXAK-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-20-21(23(27)25-12-14-28-2)10-8-18-11-13-26(16-22(18)20)15-17-5-4-6-19(24)9-7-17/h8,10,13,16-17,24H,3-7,9,12,14-15H2,1-2H3,(H,25,27)/b24-19+.
What are the key properties of 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 134188864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).