5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C26H36BrN5O2 — CID 169001424

IUPAC5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)C(N)CCCCN)CC2N(C)C1
InChIInChI=1S/C26H36BrN5O2/c1-4-31(5-2)25(33)16-13-18-17-9-8-11-21-23(17)19(14-22(18)30(3)15-16)24(27)32(21)26(34)20(29)10-6-7-12-28/h8-9,11,13,16,20,22H,4-7,10,12,14-15,28-29H2,1-3H3
InChIKeyZZZQZUNPAQXJEL-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.24
Rot. Bonds8

About 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 169001424) has the molecular formula C26H36BrN5O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID169001424
Molecular FormulaC26H36BrN5O2
Molecular Weight530.51 g/mol
Exact Mass529.21
IUPAC Name5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)C(N)CCCCN)CC2N(C)C1
InChIInChI=1S/C26H36BrN5O2/c1-4-31(5-2)25(33)16-13-18-17-9-8-11-21-23(17)19(14-22(18)30(3)15-16)24(27)32(21)26(34)20(29)10-6-7-12-28/h8-9,11,13,16,20,22H,4-7,10,12,14-15,28-29H2,1-3H3
InChIKeyZZZQZUNPAQXJEL-UHFFFAOYSA-N
XLogP3.24
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminopropanoyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001472
(6aR,9R)-4-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001379
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001469
(6aR,9R)-N,N-diethyl-5-fluoro-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763714
1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001480
1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
CID 169001426
CID 167513644
CID 167513644
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 169001424) is 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)C(N)CCCCN)CC2N(C)C1.
What is the InChIKey of 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is ZZZQZUNPAQXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN5O2/c1-4-31(5-2)25(33)16-13-18-17-9-8-11-21-23(17)19(14-22(18)30(3)15-16)24(27)32(21)26(34)20(29)10-6-7-12-28/h8-9,11,13,16,20,22H,4-7,10,12,14-15,28-29H2,1-3H3.
What are the key properties of 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 169001424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).