(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C24H33N3O2 — CID 138518466

IUPAC(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](CO)NC(=O)[C@@H]1CC2c3cccc4c3c(c(C3CC3)n4C)C[C@H]2N(C)C1
InChIInChI=1S/C24H33N3O2/c1-4-16(13-28)25-24(29)15-10-18-17-6-5-7-20-22(17)19(11-21(18)26(2)12-15)23(27(20)3)14-8-9-14/h5-7,14-16,18,21,28H,4,8-13H2,1-3H3,(H,25,29)/t15-,16+,18?,21-/m1/s1
InChIKeyVSCPERJRVVJUAV-OTNVPEFLSA-N
MW395.55 g/mol
LogP2.90
Rot. Bonds5

About (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 138518466) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID138518466
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](CO)NC(=O)[C@@H]1CC2c3cccc4c3c(c(C3CC3)n4C)C[C@H]2N(C)C1
InChIInChI=1S/C24H33N3O2/c1-4-16(13-28)25-24(29)15-10-18-17-6-5-7-20-22(17)19(11-21(18)26(2)12-15)23(27(20)3)14-8-9-14/h5-7,14-16,18,21,28H,4,8-13H2,1-3H3,(H,25,29)/t15-,16+,18?,21-/m1/s1
InChIKeyVSCPERJRVVJUAV-OTNVPEFLSA-N
XLogP2.90
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 76683662
(6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90251370
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90247734
1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane
CID 160964522
(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653632
5-bromo-N-(1-hydroxypropan-2-yl)-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 123571382
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522
(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 70358545
N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
CID 138506849
3-[(6aR,9S,10aR)-5-ethyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 139640545
N-[(2S)-1-hydroxybutan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 104981078
(6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 54019048

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 138518466) is (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CC[C@@H](CO)NC(=O)[C@@H]1CC2c3cccc4c3c(c(C3CC3)n4C)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is VSCPERJRVVJUAV-OTNVPEFLSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-4-16(13-28)25-24(29)15-10-18-17-6-5-7-20-22(17)19(11-21(18)26(2)12-15)23(27(20)3)14-8-9-14/h5-7,14-16,18,21,28H,4,8-13H2,1-3H3,(H,25,29)/t15-,16+,18?,21-/m1/s1.
What are the key properties of (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 138518466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).