ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate

C23H32N4O3 — CID 70424226

IUPACethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate
SMILESCCOC(=O)N(Cc1[nH]c2cccc3c2c1C[C@H]1NCCCC31)C(=O)N(C)C(C)C
InChIInChI=1S/C23H32N4O3/c1-5-30-23(29)27(22(28)26(4)14(2)3)13-20-17-12-19-15(9-7-11-24-19)16-8-6-10-18(25-20)21(16)17/h6,8,10,14-15,19,24-25H,5,7,9,11-13H2,1-4H3/t15?,19-/m1/s1
InChIKeyDUCABUPQVUVETP-XCWJXAQQSA-N
MW412.53 g/mol
LogP3.98
Rot. Bonds4

About ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate

ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate (PubChem CID 70424226) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate
PubChem CID70424226
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nameethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate
SMILESCCOC(=O)N(Cc1[nH]c2cccc3c2c1C[C@H]1NCCCC31)C(=O)N(C)C(C)C
InChIInChI=1S/C23H32N4O3/c1-5-30-23(29)27(22(28)26(4)14(2)3)13-20-17-12-19-15(9-7-11-24-19)16-8-6-10-18(25-20)21(16)17/h6,8,10,14-15,19,24-25H,5,7,9,11-13H2,1-4H3/t15?,19-/m1/s1
InChIKeyDUCABUPQVUVETP-XCWJXAQQSA-N
XLogP3.98
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate with MolForge

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Related Compounds

(6aR)-5-ethoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 67571263
(6aR)-5-propoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 54164503
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-5-carbaldehyde
CID 88506814
(6aR,10aR)-5-ethenyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 57138620
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline;ethane-1,2-diamine
CID 175449167
CID 67851799
CID 67851799
N-methyl-2-(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-N-propan-2-ylacetamide
CID 103195731
3-[(6aR,9S,10aR)-7-(cyclopropylmethyl)-5-ethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723142
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline;3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70480193
[(6aR,10aR)-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-4-yl]sulfanylurea
CID 88599822
[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol
CID 87704117
[(6aR,10aR)-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-4-yl]urea
CID 57139095

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate?
The IUPAC name of ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate (CID 70424226) is ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate.
What is the SMILES notation for ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate?
The canonical SMILES for ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate is CCOC(=O)N(Cc1[nH]c2cccc3c2c1C[C@H]1NCCCC31)C(=O)N(C)C(C)C.
What is the InChIKey of ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate?
The InChIKey is DUCABUPQVUVETP-XCWJXAQQSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-30-23(29)27(22(28)26(4)14(2)3)13-20-17-12-19-15(9-7-11-24-19)16-8-6-10-18(25-20)21(16)17/h6,8,10,14-15,19,24-25H,5,7,9,11-13H2,1-4H3/t15?,19-/m1/s1.
What are the key properties of ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate?
ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate is sourced from PubChem (CID 70424226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).