N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide

C22H32N5O3S+ — CID 168771409

IUPACN-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide
SMILESCC(C)N(NCCNS(C)(=O)=O)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1
InChIInChI=1S/C22H31N5O3S/c1-14(2)27(24-8-9-25-31(4,29)30)22(28)16-10-18-17-6-5-7-19-21(17)15(12-23-19)11-20(18)26(3)13-16/h5-7,10,12,14,16,20,23-25H,8-9,11,13H2,1-4H3/p+1/t16-,20-/m1/s1
InChIKeyCMXHSYLGDZTVJA-OXQOHEQNSA-O
MW446.60 g/mol
LogP-0.09
Rot. Bonds7

About N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide

N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide (PubChem CID 168771409) has the molecular formula C22H32N5O3S+ and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide
PubChem CID168771409
Molecular FormulaC22H32N5O3S+
Molecular Weight446.60 g/mol
Exact Mass446.22
IUPAC NameN-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide
SMILESCC(C)N(NCCNS(C)(=O)=O)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1
InChIInChI=1S/C22H31N5O3S/c1-14(2)27(24-8-9-25-31(4,29)30)22(28)16-10-18-17-6-5-7-19-21(17)15(12-23-19)11-20(18)26(3)13-16/h5-7,10,12,14,16,20,23-25H,8-9,11,13H2,1-4H3/p+1/t16-,20-/m1/s1
InChIKeyCMXHSYLGDZTVJA-OXQOHEQNSA-O
XLogP-0.09
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide with MolForge

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Related Compounds

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
CID 7048707
(6aR)-9-ethyl-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium
CID 172577988
[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol
CID 7059542
(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
CID 164763866
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
(6aR)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22294663
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
CID 7067466
N'-(3-methoxypropyl)-N,7-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide
CID 170723019
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone
CID 122549277
CID 174960263
CID 174960263

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide (CID 168771409) is N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide is CC(C)N(NCCNS(C)(=O)=O)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1.
What is the InChIKey of N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide?
The InChIKey is CMXHSYLGDZTVJA-OXQOHEQNSA-O. The full InChI is InChI=1S/C22H31N5O3S/c1-14(2)27(24-8-9-25-31(4,29)30)22(28)16-10-18-17-6-5-7-19-21(17)15(12-23-19)11-20(18)26(3)13-16/h5-7,10,12,14,16,20,23-25H,8-9,11,13H2,1-4H3/p+1/t16-,20-/m1/s1.
What are the key properties of N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide?
N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide has a molecular weight of 446.60 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-2-propan-2-ylhydrazinyl]ethyl]methanesulfonamide is sourced from PubChem (CID 168771409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).