(2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine

C20H29N3O — CID 156504066

IUPAC(2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine
SMILESC[C@@H]1CN(CC2CCC(c3c[nH]c4cccnc34)CC2)C[C@H](C)O1
InChIInChI=1S/C20H29N3O/c1-14-11-23(12-15(2)24-14)13-16-5-7-17(8-6-16)18-10-22-19-4-3-9-21-20(18)19/h3-4,9-10,14-17,22H,5-8,11-13H2,1-2H3/t14-,15+,16?,17?
InChIKeyXMEHJYHHRGIXQV-RYTJFDOTSA-N
MW327.47 g/mol
LogP3.95
Rot. Bonds3

About (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine

(2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine (PubChem CID 156504066) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine
PubChem CID156504066
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine
SMILESC[C@@H]1CN(CC2CCC(c3c[nH]c4cccnc34)CC2)C[C@H](C)O1
InChIInChI=1S/C20H29N3O/c1-14-11-23(12-15(2)24-14)13-16-5-7-17(8-6-16)18-10-22-19-4-3-9-21-20(18)19/h3-4,9-10,14-17,22H,5-8,11-13H2,1-2H3/t14-,15+,16?,17?
InChIKeyXMEHJYHHRGIXQV-RYTJFDOTSA-N
XLogP3.95
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine (CID 156504066) is (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine is C[C@@H]1CN(CC2CCC(c3c[nH]c4cccnc34)CC2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine?
The InChIKey is XMEHJYHHRGIXQV-RYTJFDOTSA-N. The full InChI is InChI=1S/C20H29N3O/c1-14-11-23(12-15(2)24-14)13-16-5-7-17(8-6-16)18-10-22-19-4-3-9-21-20(18)19/h3-4,9-10,14-17,22H,5-8,11-13H2,1-2H3/t14-,15+,16?,17?.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine has a molecular weight of 327.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]methyl]morpholine is sourced from PubChem (CID 156504066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).