benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate

C26H31N3O2 — CID 70303848

IUPACbenzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C26H31N3O2/c1-17(27-26(30)31-16-18-8-5-4-6-9-18)19-12-22-21-10-7-11-23-25(21)20(15-28(23)2)13-24(22)29(3)14-19/h4-11,15,17,19,22,24H,12-14,16H2,1-3H3,(H,27,30)/t17?,19-,22-,24-/m1/s1
InChIKeyMUDHUPCCGJKTFB-FNIZMKIOSA-N
MW417.55 g/mol
LogP4.45
Rot. Bonds4

About benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate

benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate (PubChem CID 70303848) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate
PubChem CID70303848
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Namebenzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C26H31N3O2/c1-17(27-26(30)31-16-18-8-5-4-6-9-18)19-12-22-21-10-7-11-23-25(21)20(15-28(23)2)13-24(22)29(3)14-19/h4-11,15,17,19,22,24H,12-14,16H2,1-3H3,(H,27,30)/t17?,19-,22-,24-/m1/s1
InChIKeyMUDHUPCCGJKTFB-FNIZMKIOSA-N
XLogP4.45
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate with MolForge

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Related Compounds

benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-7-ium-9-yl]methyl]carbamate
CID 11865408
1-[(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-2-morpholin-4-ylethanone
CID 54282584
N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine
CID 57261739
2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate
CID 56986789
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
[(6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 11794958
[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
CID 56632261
[2-[[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentyl] butanoate
CID 53258197
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl 3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162235352
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
(6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 70358552

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate (CID 70303848) is benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate is CC(NC(=O)OCc1ccccc1)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.
What is the InChIKey of benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate?
The InChIKey is MUDHUPCCGJKTFB-FNIZMKIOSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-17(27-26(30)31-16-18-8-5-4-6-9-18)19-12-22-21-10-7-11-23-25(21)20(15-28(23)2)13-24(22)29(3)14-19/h4-11,15,17,19,22,24H,12-14,16H2,1-3H3,(H,27,30)/t17?,19-,22-,24-/m1/s1.
What are the key properties of benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate?
benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate is sourced from PubChem (CID 70303848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).