(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C24H29N3O2 — CID 72850715

IUPAC(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc2c(c1)C=C(CN1C[C@H]3CC[C@@H]1CN(Cc1cccnc1)C3)CO2
InChIInChI=1S/C24H29N3O2/c1-28-23-6-7-24-21(10-23)9-20(17-29-24)15-27-14-19-4-5-22(27)16-26(13-19)12-18-3-2-8-25-11-18/h2-3,6-11,19,22H,4-5,12-17H2,1H3/t19-,22+/m0/s1
InChIKeyULIQYYXBJKZMGG-SIKLNZKXSA-N
MW391.52 g/mol
LogP3.46
Rot. Bonds5

About (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72850715) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72850715
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc2c(c1)C=C(CN1C[C@H]3CC[C@@H]1CN(Cc1cccnc1)C3)CO2
InChIInChI=1S/C24H29N3O2/c1-28-23-6-7-24-21(10-23)9-20(17-29-24)15-27-14-19-4-5-22(27)16-26(13-19)12-18-3-2-8-25-11-18/h2-3,6-11,19,22H,4-5,12-17H2,1H3/t19-,22+/m0/s1
InChIKeyULIQYYXBJKZMGG-SIKLNZKXSA-N
XLogP3.46
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 72850715) is (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is COc1ccc2c(c1)C=C(CN1C[C@H]3CC[C@@H]1CN(Cc1cccnc1)C3)CO2.
What is the InChIKey of (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is ULIQYYXBJKZMGG-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-28-23-6-7-24-21(10-23)9-20(17-29-24)15-27-14-19-4-5-22(27)16-26(13-19)12-18-3-2-8-25-11-18/h2-3,6-11,19,22H,4-5,12-17H2,1H3/t19-,22+/m0/s1.
What are the key properties of (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 391.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72850715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).