N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide

C26H27N5O2 — CID 172623081

IUPACN-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide
SMILESCCn1c2c(c3cc(C(=O)NCc4ccc5cc(NC)nc(N)c5c4)ccc31)CCCC2=O
InChIInChI=1S/C26H27N5O2/c1-3-31-21-10-9-17(12-20(21)18-5-4-6-22(32)24(18)31)26(33)29-14-15-7-8-16-13-23(28-2)30-25(27)19(16)11-15/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H3,27,28,30)
InChIKeyCRLVIKQSZGNUTR-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.28
Rot. Bonds5

About N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide

N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide (PubChem CID 172623081) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide
PubChem CID172623081
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide
SMILESCCn1c2c(c3cc(C(=O)NCc4ccc5cc(NC)nc(N)c5c4)ccc31)CCCC2=O
InChIInChI=1S/C26H27N5O2/c1-3-31-21-10-9-17(12-20(21)18-5-4-6-22(32)24(18)31)26(33)29-14-15-7-8-16-13-23(28-2)30-25(27)19(16)11-15/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H3,27,28,30)
InChIKeyCRLVIKQSZGNUTR-UHFFFAOYSA-N
XLogP4.28
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.28
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

9-methyl-N-[[3-(methylamino)isoquinolin-7-yl]methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 172623284
9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxylic acid
CID 768661
N-[(1,3-diaminoisoquinolin-6-yl)methyl]-2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 172622973
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
N-[(1,3-diaminoisoquinolin-7-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 172622961
N-[(3-aminoisoquinolin-6-yl)methyl]-9-ethyl-5,6,7,8-tetrahydrocarbazole-2-carboxamide
CID 172622963
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-[(3-chlorophenyl)methyl]-1-ethyl-2,3-dimethylindole-5-carboxamide
CID 20940057
N-[(2-aminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623172
N-[(2-aminoquinazolin-6-yl)methyl]-1-ethylindole-5-carboxamide
CID 172623119
3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 599695
1-ethyl-3-methyl-N-[(4-methylphenyl)methyl]-2-oxoquinoxaline-6-carboxamide
CID 9455424

Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide?
The IUPAC name of N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide (CID 172623081) is N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide.
What is the SMILES notation for N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide?
The canonical SMILES for N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide is CCn1c2c(c3cc(C(=O)NCc4ccc5cc(NC)nc(N)c5c4)ccc31)CCCC2=O.
What is the InChIKey of N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide?
The InChIKey is CRLVIKQSZGNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-3-31-21-10-9-17(12-20(21)18-5-4-6-22(32)24(18)31)26(33)29-14-15-7-8-16-13-23(28-2)30-25(27)19(16)11-15/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H3,27,28,30).
What are the key properties of N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide?
N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-3-(methylamino)isoquinolin-7-yl]methyl]-9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 172623081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).