N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide

C25H26N4O — CID 172622963

IUPACN-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide
SMILESCCn1c2c(c3ccc(C(=O)NCc4ccc5cnc(N)cc5c4)cc31)CCCC2
InChIInChI=1S/C25H26N4O/c1-2-29-22-6-4-3-5-20(22)21-10-9-17(12-23(21)29)25(30)28-14-16-7-8-18-15-27-24(26)13-19(18)11-16/h7-13,15H,2-6,14H2,1H3,(H2,26,27)(H,28,30)
InChIKeyAAATUXCIUCHOAS-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.60
Rot. Bonds4

About N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide

N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide (PubChem CID 172622963) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide
PubChem CID172622963
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide
SMILESCCn1c2c(c3ccc(C(=O)NCc4ccc5cnc(N)cc5c4)cc31)CCCC2
InChIInChI=1S/C25H26N4O/c1-2-29-22-6-4-3-5-20(22)21-10-9-17(12-23(21)29)25(30)28-14-16-7-8-18-15-27-24(26)13-19(18)11-16/h7-13,15H,2-6,14H2,1H3,(H2,26,27)(H,28,30)
InChIKeyAAATUXCIUCHOAS-UHFFFAOYSA-N
XLogP4.60
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-aminoisoquinolin-6-yl)methyl]-1-ethylbenzo[g]indole-3-carboxamide
CID 172623070
N-[(2-aminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623172
N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 172622973
9-methyl-N-[[3-(methylamino)isoquinolin-7-yl]methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 172623284
N-[(2-aminoquinazolin-6-yl)methyl]-1-ethylindole-5-carboxamide
CID 172623119
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
N-[(2-aminoquinolin-7-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide;N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;N-[(2-carbamimidoylquinolin-7-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide;N-[(2,4-diaminoquinazolin-7-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide;hydrochloride
CID 165066472
N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide
CID 172623081
N-[(3-chlorophenyl)methyl]-9-ethylpyrido[3,4-b]indole-7-carboxamide
CID 121363768
N-[(1,3-diaminoisoquinolin-7-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 172622961
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213018
4-ethyl-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83946840

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide?
The IUPAC name of N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide (CID 172622963) is N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide.
What is the SMILES notation for N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide?
The canonical SMILES for N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide is CCn1c2c(c3ccc(C(=O)NCc4ccc5cnc(N)cc5c4)cc31)CCCC2.
What is the InChIKey of N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide?
The InChIKey is AAATUXCIUCHOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-2-29-22-6-4-3-5-20(22)21-10-9-17(12-23(21)29)25(30)28-14-16-7-8-18-15-27-24(26)13-19(18)11-16/h7-13,15H,2-6,14H2,1H3,(H2,26,27)(H,28,30).
What are the key properties of N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide?
N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide is sourced from PubChem (CID 172622963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).