[(2R,3R,4S,7R)-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]-methylazanide

C21H27N2- — CID 163172740

IUPAC[(2R,3R,4S,7R)-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]-methylazanide
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1[N-]C
InChIInChI=1S/C21H27N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-5H3/q-1/t15-,18+,19-,21-/m1/s1
InChIKeyMHUOTBAEJKKQLK-MYKSZAICSA-N
MW307.46 g/mol
LogP5.52
Rot. Bonds2

About [(2R,3R,4S,7R)-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]-methylazanide

[(2R,3R,4S,7R)-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]-methylazanide (PubChem CID 163172740) has the molecular formula C21H27N2- and a molecular weight of 307.46 g/mol. Its IUPAC name is [(2R,3R,4S,7R)-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]-methylazanide.

Molecular Properties

Compound Name[(2R,3R,4S,7R)-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]-methylazanide
PubChem CID163172740
Molecular FormulaC21H27N2-
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name[(2R,3R,4S,7R)-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]-methylazanide
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1[N-]C
InChIInChI=1S/C21H27N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-5H3/q-1/t15-,18+,19-,21-/m1/s1
InChIKeyMHUOTBAEJKKQLK-MYKSZAICSA-N
XLogP5.52
TPSA29.89 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,7R)-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]-methylazanide 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-[(2S,3R,4R,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]methanimine
CID 10063773
[(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
(2S,3S,4R,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
CID 71768290
[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide
CID 163133971
[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
N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine
CID 162884772
[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
CID 163133966
9-ethenyl-10-isothiocyanato-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
CID 72786072
(2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
CID 137140600
4-bromo-2-(4-bromo-1H-indol-3-yl)-3,3-dimethyl-1,2-dihydroindole
CID 146560648
[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium
CID 163163403
(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one
CID 163185009

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,7R)-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]-methylazanide?
The IUPAC name of [(2R,3R,4S,7R)-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]-methylazanide (CID 163172740) is [(2R,3R,4S,7R)-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]-methylazanide.
What is the SMILES notation for [(2R,3R,4S,7R)-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]-methylazanide?
The canonical SMILES for [(2R,3R,4S,7R)-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]-methylazanide is C=C[C@]1(C)CC[C@@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1[N-]C.
What is the InChIKey of [(2R,3R,4S,7R)-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]-methylazanide?
The InChIKey is MHUOTBAEJKKQLK-MYKSZAICSA-N. The full InChI is InChI=1S/C21H27N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-5H3/q-1/t15-,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,7R)-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]-methylazanide?
[(2R,3R,4S,7R)-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]-methylazanide has a molecular weight of 307.46 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,7R)-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]-methylazanide is sourced from PubChem (CID 163172740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).