2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine

C19H35N5 — CID 92759417

IUPAC2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine
SMILESC[C@H]1NCCCN(CCN(C)C)CCCN[C@H](C)c2cccc1n2
InChIInChI=1S/C19H35N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyOZFJFCNWGUGNES-IAGOWNOFSA-N
MW333.52 g/mol
LogP2.04
Rot. Bonds3

About 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine

2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine (PubChem CID 92759417) has the molecular formula C19H35N5 and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine
PubChem CID92759417
Molecular FormulaC19H35N5
Molecular Weight333.52 g/mol
Exact Mass333.29
IUPAC Name2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine
SMILESC[C@H]1NCCCN(CCN(C)C)CCCN[C@H](C)c2cccc1n2
InChIInChI=1S/C19H35N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyOZFJFCNWGUGNES-IAGOWNOFSA-N
XLogP2.04
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide
CID 71676725
(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
CID 102076737
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64948769
(2S,14R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 58595835
(2S,9R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867679
2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 55128004
2-(3,3-dimethyl-1,5-diazocan-1-yl)-N,N-dimethylethanamine
CID 117014513
dichloromanganese;(2S,4S,9S,14S,19S,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867654
N,N-dimethyl-2-[4-[(2-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanamine
CID 79383942
N-methyl-N-(piperidin-2-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 63207373
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine
CID 70718145

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine (CID 92759417) is 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine is C[C@H]1NCCCN(CCN(C)C)CCCN[C@H](C)c2cccc1n2.
What is the InChIKey of 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine?
The InChIKey is OZFJFCNWGUGNES-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H35N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine?
2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine has a molecular weight of 333.52 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 92759417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).