N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide

C26H32F3N3O3 — CID 176535238

IUPACN-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide
SMILES[H]/N=C1\CCCC(CN2C=C=c3ccc(C(=O)NCCOCC4CC4)c(OCC(F)(F)F)c3=C2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)17-35-24-22(25(33)31-11-13-34-16-19-4-5-19)9-7-20-10-12-32(15-23(20)24)14-18-2-1-3-21(30)8-6-18/h7,9,12,15,18-19,30H,1-6,8,11,13-14,16-17H2,(H,31,33)/b30-21+
InChIKeyQNUMOXPITYQCRP-MWAVMZGNSA-N
MW491.55 g/mol
LogP3.33
Rot. Bonds10

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

N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide (PubChem CID 176535238) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide
PubChem CID176535238
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC NameN-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide
SMILES[H]/N=C1\CCCC(CN2C=C=c3ccc(C(=O)NCCOCC4CC4)c(OCC(F)(F)F)c3=C2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)17-35-24-22(25(33)31-11-13-34-16-19-4-5-19)9-7-20-10-12-32(15-23(20)24)14-18-2-1-3-21(30)8-6-18/h7,9,12,15,18-19,30H,1-6,8,11,13-14,16-17H2,(H,31,33)/b30-21+
InChIKeyQNUMOXPITYQCRP-MWAVMZGNSA-N
XLogP3.33
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide (CID 176535238) is N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide is [H]/N=C1\CCCC(CN2C=C=c3ccc(C(=O)NCCOCC4CC4)c(OCC(F)(F)F)c3=C2)CC1.
What is the InChIKey of N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide?
The InChIKey is QNUMOXPITYQCRP-MWAVMZGNSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c27-26(28,29)17-35-24-22(25(33)31-11-13-34-16-19-4-5-19)9-7-20-10-12-32(15-23(20)24)14-18-2-1-3-21(30)8-6-18/h7,9,12,15,18-19,30H,1-6,8,11,13-14,16-17H2,(H,31,33)/b30-21+.
What are the key properties of N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide?
N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide is sourced from PubChem (CID 176535238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).