N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

C26H30N6O — CID 172622973

IUPACN-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCCN1CCc2c(c3cc(C(=O)NCc4ccc5c(N)nc(N)cc5c4)ccc3n2CC)C1
InChIInChI=1S/C26H30N6O/c1-3-31-10-9-23-21(15-31)20-12-17(6-8-22(20)32(23)4-2)26(33)29-14-16-5-7-19-18(11-16)13-24(27)30-25(19)28/h5-8,11-13H,3-4,9-10,14-15H2,1-2H3,(H,29,33)(H4,27,28,30)
InChIKeyAMMZZCSGTLPWGP-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.68
Rot. Bonds5

About N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (PubChem CID 172622973) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
PubChem CID172622973
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC NameN-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCCN1CCc2c(c3cc(C(=O)NCc4ccc5c(N)nc(N)cc5c4)ccc3n2CC)C1
InChIInChI=1S/C26H30N6O/c1-3-31-10-9-23-21(15-31)20-12-17(6-8-22(20)32(23)4-2)26(33)29-14-16-5-7-19-18(11-16)13-24(27)30-25(19)28/h5-8,11-13H,3-4,9-10,14-15H2,1-2H3,(H,29,33)(H4,27,28,30)
InChIKeyAMMZZCSGTLPWGP-UHFFFAOYSA-N
XLogP3.68
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide
CID 172622963
N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide
CID 172623081
5-(2-aminoethyl)-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 83946538
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde
CID 172623322
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-[(2-aminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623172
N-[(1,3-diaminoisoquinolin-7-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 172622961
3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67160968
4-ethyl-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83946840
acetylene;[2-(cyclopropylmethyl)-5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296378
N-[(2-aminoquinazolin-6-yl)methyl]-1-ethylindole-5-carboxamide
CID 172623119

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (CID 172622973) is N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is CCN1CCc2c(c3cc(C(=O)NCc4ccc5c(N)nc(N)cc5c4)ccc3n2CC)C1.
What is the InChIKey of N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The InChIKey is AMMZZCSGTLPWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-3-31-10-9-23-21(15-31)20-12-17(6-8-22(20)32(23)4-2)26(33)29-14-16-5-7-19-18(11-16)13-24(27)30-25(19)28/h5-8,11-13H,3-4,9-10,14-15H2,1-2H3,(H,29,33)(H4,27,28,30).
What are the key properties of N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 172622973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).