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

C25H29N3O2 — CID 91507582

IUPACbenzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
SMILESCN1C[C@H](N(C)C(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C25H29N3O2/c1-26-14-18-12-23-21(20-10-7-11-22(26)24(18)20)13-19(15-27(23)2)28(3)25(29)30-16-17-8-5-4-6-9-17/h4-11,14,19,21,23H,12-13,15-16H2,1-3H3/t19-,21?,23-/m1/s1
InChIKeyUNUQKDCIKZKBAG-DICHZYRTSA-N
MW403.53 g/mol
LogP4.16
Rot. Bonds3

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

benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate (PubChem CID 91507582) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
PubChem CID91507582
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Namebenzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
SMILESCN1C[C@H](N(C)C(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C25H29N3O2/c1-26-14-18-12-23-21(20-10-7-11-22(26)24(18)20)13-19(15-27(23)2)28(3)25(29)30-16-17-8-5-4-6-9-17/h4-11,14,19,21,23H,12-13,15-16H2,1-3H3/t19-,21?,23-/m1/s1
InChIKeyUNUQKDCIKZKBAG-DICHZYRTSA-N
XLogP4.16
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 23844126
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-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
1-[(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-2-morpholin-4-ylethanone
CID 54282584
3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea
CID 88663835
(6aR,10aR)-4,7-dimethyl-N-(2-pyridin-2-ylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 57074368
[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
CID 56632261
(6aR,9S)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 54418825
N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid
CID 54583116
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate (CID 91507582) is benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate is CN1C[C@H](N(C)C(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)C[C@H]21.
What is the InChIKey of benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate?
The InChIKey is UNUQKDCIKZKBAG-DICHZYRTSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-26-14-18-12-23-21(20-10-7-11-22(26)24(18)20)13-19(15-27(23)2)28(3)25(29)30-16-17-8-5-4-6-9-17/h4-11,14,19,21,23H,12-13,15-16H2,1-3H3/t19-,21?,23-/m1/s1.
What are the key properties of benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate?
benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate has a molecular weight of 403.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate is sourced from PubChem (CID 91507582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).