(6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane

C28H43N5O3 — CID 170970436

IUPAC(6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane
SMILESCC.CCOON/C=C(\N)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)CC)CN(C)[C@]1(C)C2
InChIInChI=1S/C26H37N5O3.C2H6/c1-6-30(7-2)25(32)18-12-22-21-10-9-11-23-24(21)19(13-26(22,4)29(5)15-18)16-31(23)17-20(27)14-28-34-33-8-3;1-2/h9-12,14,16,18,28H,6-8,13,15,17,27H2,1-5H3;1-2H3/b20-14-;/t18-,26-;/m1./s1
InChIKeyXJLGOSZVNVDIHH-RPGGDAKISA-N
MW497.68 g/mol
LogP4.07
Rot. Bonds9

About (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane

(6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane (PubChem CID 170970436) has the molecular formula C28H43N5O3 and a molecular weight of 497.68 g/mol. Its IUPAC name is (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane.

Molecular Properties

Compound Name(6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane
PubChem CID170970436
Molecular FormulaC28H43N5O3
Molecular Weight497.68 g/mol
Exact Mass497.34
IUPAC Name(6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane
SMILESCC.CCOON/C=C(\N)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)CC)CN(C)[C@]1(C)C2
InChIInChI=1S/C26H37N5O3.C2H6/c1-6-30(7-2)25(32)18-12-22-21-10-9-11-23-24(21)19(13-26(22,4)29(5)15-18)16-31(23)17-20(27)14-28-34-33-8-3;1-2/h9-12,14,16,18,28H,6-8,13,15,17,27H2,1-5H3;1-2H3/b20-14-;/t18-,26-;/m1./s1
InChIKeyXJLGOSZVNVDIHH-RPGGDAKISA-N
XLogP4.07
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate
CID 169001380
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
(6aR,9R)-N,N-diethyl-6a-methyl-7-prop-2-enyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 166038736
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(6aR,9R)-4-N,9-N,9-N-triethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
CID 170763652
(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 171536868
(6aR,9R)-N,N-diethyl-6a-methyl-7-[(3-methylphenyl)methyl]-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172578083
(6aR,9R)-4-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 168945075
(6aR,9R)-N,N-diethyl-7-methyl-4-(2-propan-2-yloxyacetyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763651
(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 166091761
CID 168945046
CID 168945046

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane?
The IUPAC name of (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane (CID 170970436) is (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane.
What is the SMILES notation for (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane?
The canonical SMILES for (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane is CC.CCOON/C=C(\N)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)CC)CN(C)[C@]1(C)C2.
What is the InChIKey of (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane?
The InChIKey is XJLGOSZVNVDIHH-RPGGDAKISA-N. The full InChI is InChI=1S/C26H37N5O3.C2H6/c1-6-30(7-2)25(32)18-12-22-21-10-9-11-23-24(21)19(13-26(22,4)29(5)15-18)16-31(23)17-20(27)14-28-34-33-8-3;1-2/h9-12,14,16,18,28H,6-8,13,15,17,27H2,1-5H3;1-2H3/b20-14-;/t18-,26-;/m1./s1.
What are the key properties of (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane?
(6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane has a molecular weight of 497.68 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane is sourced from PubChem (CID 170970436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).