(6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C25H33N5O2 — CID 42630755

IUPAC(6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESC=Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)C(=O)NCCN(C)C)CN(C)[C@@H]1C2
InChIInChI=1S/C25H33N5O2/c1-6-29-16-17-14-22-20(19-9-8-10-21(29)23(17)19)13-18(15-28(22)5)24(31)30(7-2)25(32)26-11-12-27(3)4/h6,8-10,13,16,18,22H,1,7,11-12,14-15H2,2-5H3,(H,26,32)/t18-,22-/m1/s1
InChIKeyIOURQUSVACLWPN-XMSQKQJNSA-N
MW435.57 g/mol
LogP2.73
Rot. Bonds6

About (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 42630755) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID42630755
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name(6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESC=Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)C(=O)NCCN(C)C)CN(C)[C@@H]1C2
InChIInChI=1S/C25H33N5O2/c1-6-29-16-17-14-22-20(19-9-8-10-21(29)23(17)19)13-18(15-28(22)5)24(31)30(7-2)25(32)26-11-12-27(3)4/h6,8-10,13,16,18,22H,1,7,11-12,14-15H2,2-5H3,(H,26,32)/t18-,22-/m1/s1
InChIKeyIOURQUSVACLWPN-XMSQKQJNSA-N
XLogP2.73
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N,N-diethyl-7-methyl-4-(3-trimethylsilylpropanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172872047
(6aR,9R)-4-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675
(6aR,9R)-N-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54085403
(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-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763706
(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
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 168945075
(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67700350
(5R)-N-ethyl-12-formyl-7-methyl-N-propyl-7,12-diazatetracyclo[8.6.1.02,8.013,17]heptadeca-1(17),2,10,13,15-pentaene-5-carboxamide
CID 170763728
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
CID 88808028

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 42630755) is (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is C=Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)C(=O)NCCN(C)C)CN(C)[C@@H]1C2.
What is the InChIKey of (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is IOURQUSVACLWPN-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-6-29-16-17-14-22-20(19-9-8-10-21(29)23(17)19)13-18(15-28(22)5)24(31)30(7-2)25(32)26-11-12-27(3)4/h6,8-10,13,16,18,22H,1,7,11-12,14-15H2,2-5H3,(H,26,32)/t18-,22-/m1/s1.
What are the key properties of (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 42630755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).