(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene

C19H28N2 — CID 71016257

IUPAC(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESCCCN1CCC[C@@H](C)c2cccc3[nH]cc(c23)C[C@@H]1C
InChIInChI=1S/C19H28N2/c1-4-10-21-11-6-7-14(2)17-8-5-9-18-19(17)16(13-20-18)12-15(21)3/h5,8-9,13-15,20H,4,6-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyZDGGWQYPEQOYBB-CABCVRRESA-N
MW284.45 g/mol
LogP4.71
Rot. Bonds2

About (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene

(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene (PubChem CID 71016257) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene.

Molecular Properties

Compound Name(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene
PubChem CID71016257
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESCCCN1CCC[C@@H](C)c2cccc3[nH]cc(c23)C[C@@H]1C
InChIInChI=1S/C19H28N2/c1-4-10-21-11-6-7-14(2)17-8-5-9-18-19(17)16(13-20-18)12-15(21)3/h5,8-9,13-15,20H,4,6-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyZDGGWQYPEQOYBB-CABCVRRESA-N
XLogP4.71
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
CID 132543624
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877
(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57273509
(6aR,10aR)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57108510
1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one
CID 89164989
(6aR,9S,10aR)-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 96895174
1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
CID 157352500
4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione
CID 11794185
(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016251
(6aR,9R,10aR)-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
CID 88782793

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene?
The IUPAC name of (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene (CID 71016257) is (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene.
What is the SMILES notation for (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene?
The canonical SMILES for (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene is CCCN1CCC[C@@H](C)c2cccc3[nH]cc(c23)C[C@@H]1C.
What is the InChIKey of (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene?
The InChIKey is ZDGGWQYPEQOYBB-CABCVRRESA-N. The full InChI is InChI=1S/C19H28N2/c1-4-10-21-11-6-7-14(2)17-8-5-9-18-19(17)16(13-20-18)12-15(21)3/h5,8-9,13-15,20H,4,6-7,10-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene?
(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene has a molecular weight of 284.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene is sourced from PubChem (CID 71016257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).