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

C25H30N3O2+ — CID 11865408

IUPACbenzyl 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
SMILESCn1cc2c3c(cccc31)[C@H]1C[C@@H](CNC(=O)OCc3ccccc3)C[NH+](C)[C@@H]1C2
InChIInChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/t18-,21+,23+/m0/s1
InChIKeyWZHJKEUHNJHDLS-QTGUNEKASA-O
MW404.53 g/mol
LogP2.65
Rot. Bonds4

About 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

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 (PubChem CID 11865408) has the molecular formula C25H30N3O2+ and a molecular weight of 404.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID11865408
Molecular FormulaC25H30N3O2+
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Namebenzyl 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
SMILESCn1cc2c3c(cccc31)[C@H]1C[C@@H](CNC(=O)OCc3ccccc3)C[NH+](C)[C@@H]1C2
InChIInChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/t18-,21+,23+/m0/s1
InChIKeyWZHJKEUHNJHDLS-QTGUNEKASA-O
XLogP2.65
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
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CID 56632261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c3c(cccc31)[C@H]1C[C@@H](CNC(=O)OCc3ccccc3)C[NH+](C)[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is WZHJKEUHNJHDLS-QTGUNEKASA-O. The full InChI is InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/t18-,21+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 404.53 g/mol, XLogP of 2.65, 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)-4,7-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-7-ium-9-yl]methyl]carbamate is sourced from PubChem (CID 11865408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).