[(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium

C21H27ClN2O2 — CID 163142780

IUPAC[(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium
SMILESC=C[C@@]1(C)[C@H](Cl)C[C@H]2[C@@H](C(=O)c3c(NC=O)cccc3C2(C)C)[C@@H]1[NH2+][CH2-]
InChIInChI=1S/C21H27ClN2O2/c1-6-21(4)15(22)10-13-17(19(21)23-5)18(26)16-12(20(13,2)3)8-7-9-14(16)24-11-25/h6-9,11,13,15,17,19H,1,5,10,23H2,2-4H3,(H,24,25)/t13-,15+,17-,19-,21-/m0/s1
InChIKeyKKBLVLCTJFOCCL-WSPVJSELSA-N
MW374.91 g/mol
LogP2.89
Rot. Bonds4

About [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium

[(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium (PubChem CID 163142780) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium.

Molecular Properties

Compound Name[(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium
PubChem CID163142780
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name[(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium
SMILESC=C[C@@]1(C)[C@H](Cl)C[C@H]2[C@@H](C(=O)c3c(NC=O)cccc3C2(C)C)[C@@H]1[NH2+][CH2-]
InChIInChI=1S/C21H27ClN2O2/c1-6-21(4)15(22)10-13-17(19(21)23-5)18(26)16-12(20(13,2)3)8-7-9-14(16)24-11-25/h6-9,11,13,15,17,19H,1,5,10,23H2,2-4H3,(H,24,25)/t13-,15+,17-,19-,21-/m0/s1
InChIKeyKKBLVLCTJFOCCL-WSPVJSELSA-N
XLogP2.89
TPSA62.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide
CID 122400449
[(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide
CID 163136321
8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile
CID 162873575
[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
CID 163172735
N-(2-bromo-3-chlorophenyl)formamide
CID 103480075
[4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
CID 163132944
prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate
CID 10883878
N-[2-[2-(3-amino-4-methanimidoylphenyl)-1-methylcyclopropyl]phenyl]formamide
CID 129197172
N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide
CID 134839456
N-(1,3-dimethylideneinden-4-yl)formamide;ethane;3-methyl-6-methylidenepiperidin-2-one
CID 144735254
N-[3-methyl-2-(methylamino)phenyl]formamide
CID 142602610
N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide
CID 22160583

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium?
The IUPAC name of [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium (CID 163142780) is [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium.
What is the SMILES notation for [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium?
The canonical SMILES for [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium is C=C[C@@]1(C)[C@H](Cl)C[C@H]2[C@@H](C(=O)c3c(NC=O)cccc3C2(C)C)[C@@H]1[NH2+][CH2-].
What is the InChIKey of [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium?
The InChIKey is KKBLVLCTJFOCCL-WSPVJSELSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-6-21(4)15(22)10-13-17(19(21)23-5)18(26)16-12(20(13,2)3)8-7-9-14(16)24-11-25/h6-9,11,13,15,17,19H,1,5,10,23H2,2-4H3,(H,24,25)/t13-,15+,17-,19-,21-/m0/s1.
What are the key properties of [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium?
[(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium has a molecular weight of 374.91 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium is sourced from PubChem (CID 163142780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).