2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide

C25H36N2O2 — CID 123201210

IUPAC2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCCOCC2CC2)ccc2c1=CN(CC1CCCCCC1)CC=2
InChIInChI=1S/C25H36N2O2/c1-19-23(25(28)26-13-15-29-18-21-8-9-21)11-10-22-12-14-27(17-24(19)22)16-20-6-4-2-3-5-7-20/h10-12,17,20-21H,2-9,13-16,18H2,1H3,(H,26,28)
InChIKeyMFYKDEHVSMEWLI-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.96
Rot. Bonds8

About 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide

2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide (PubChem CID 123201210) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide
PubChem CID123201210
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCCOCC2CC2)ccc2c1=CN(CC1CCCCCC1)CC=2
InChIInChI=1S/C25H36N2O2/c1-19-23(25(28)26-13-15-29-18-21-8-9-21)11-10-22-12-14-27(17-24(19)22)16-20-6-4-2-3-5-7-20/h10-12,17,20-21H,2-9,13-16,18H2,1H3,(H,26,28)
InChIKeyMFYKDEHVSMEWLI-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123470707
N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide
CID 123358193
(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
CID 123508541
6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123907039
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 134188616
8-ethyl-2-[(4-iminocycloheptyl)methyl]-N-(2-methoxyethyl)isoquinoline-7-carboxamide
CID 134188864
2-(cycloheptylmethyl)-6-methyl-N-(2-morpholin-4-ylethyl)-3H-isoquinoline-7-carboxamide
CID 134188978
(3E)-N-[2-(cyclopropylmethoxy)propyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide;ethane
CID 144747344
(3E)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidene-2-propylcyclohexa-1,5-diene-1-carboxamide
CID 144747349
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747579
(3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747758
(3E)-N-[2-(cyclopropylmethoxy)propyl]-2-methyl-4-methylidene-3-[[methyl-[6-[(2-methylpropan-2-yl)oxy]-2-propylhept-6-enyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide;ethane;methane
CID 144747760

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide (CID 123201210) is 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide is Cc1c(C(=O)NCCOCC2CC2)ccc2c1=CN(CC1CCCCCC1)CC=2.
What is the InChIKey of 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide?
The InChIKey is MFYKDEHVSMEWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-19-23(25(28)26-13-15-29-18-21-8-9-21)11-10-22-12-14-27(17-24(19)22)16-20-6-4-2-3-5-7-20/h10-12,17,20-21H,2-9,13-16,18H2,1H3,(H,26,28).
What are the key properties of 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide?
2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide is sourced from PubChem (CID 123201210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).