benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate

C28H35N3O2 — CID 10765759

IUPACbenzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
SMILESCN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C28H35N3O2/c1-28(2,3)21-12-23-22-10-19(14-30-27(32)33-17-18-8-6-5-7-9-18)16-31(4)25(22)11-20-15-29-24(13-21)26(20)23/h5-9,12-13,15,19,22,25,29H,10-11,14,16-17H2,1-4H3,(H,30,32)/t19-,22+,25+/m0/s1
InChIKeyJIEYWGGNJSSGDF-UWUFEASWSA-N
MW445.61 g/mol
LogP5.35
Rot. Bonds4

About benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate

benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate (PubChem CID 10765759) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
PubChem CID10765759
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Namebenzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
SMILESCN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C28H35N3O2/c1-28(2,3)21-12-23-22-10-19(14-30-27(32)33-17-18-8-6-5-7-9-18)16-31(4)25(22)11-20-15-29-24(13-21)26(20)23/h5-9,12-13,15,19,22,25,29H,10-11,14,16-17H2,1-4H3,(H,30,32)/t19-,22+,25+/m0/s1
InChIKeyJIEYWGGNJSSGDF-UWUFEASWSA-N
XLogP5.35
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate with MolForge

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Related Compounds

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CID 130066
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-ylmethyl)-carbamic acid benzyl ester
CID 22857296
naphthalen-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 44359091
Lopac-M-3668
CID 941462
Tocris-0590
CID 6604355
((6aR,9S,10aR)-3-tert-Butyl-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-ylmethyl)-carbamic acid benzyl ester
CID 44269148
benzyl N-[3-[2-(1H-indol-3-yl)ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]propyl]carbamate
CID 44313831
(3,4-dimethylphenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 44358783
Benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 46227679
Benzyl ((1,6-dimethylergolin-8-yl)methyl)carbamate
CID 4090

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate (CID 10765759) is benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate is CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
The InChIKey is JIEYWGGNJSSGDF-UWUFEASWSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-28(2,3)21-12-23-22-10-19(14-30-27(32)33-17-18-8-6-5-7-9-18)16-31(4)25(22)11-20-15-29-24(13-21)26(20)23/h5-9,12-13,15,19,22,25,29H,10-11,14,16-17H2,1-4H3,(H,30,32)/t19-,22+,25+/m0/s1.
What are the key properties of benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate has a molecular weight of 445.61 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(6aR,9S,10aR)-2-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate is sourced from PubChem (CID 10765759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).