(5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C20H29N3O2 — CID 97471762

IUPAC(5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@H]1CN(CC2CCOCC2)C[C@@]12CCN(Cc1cccnc1)C2=O
InChIInChI=1S/C20H29N3O2/c1-16-12-22(13-17-4-9-25-10-5-17)15-20(16)6-8-23(19(20)24)14-18-3-2-7-21-11-18/h2-3,7,11,16-17H,4-6,8-10,12-15H2,1H3/t16-,20-/m0/s1
InChIKeyDMQZHUIUMIVSEI-JXFKEZNVSA-N
MW343.47 g/mol
LogP2.18
Rot. Bonds4

About (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

(5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471762) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471762
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@H]1CN(CC2CCOCC2)C[C@@]12CCN(Cc1cccnc1)C2=O
InChIInChI=1S/C20H29N3O2/c1-16-12-22(13-17-4-9-25-10-5-17)15-20(16)6-8-23(19(20)24)14-18-3-2-7-21-11-18/h2-3,7,11,16-17H,4-6,8-10,12-15H2,1H3/t16-,20-/m0/s1
InChIKeyDMQZHUIUMIVSEI-JXFKEZNVSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97471762) is (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is C[C@H]1CN(CC2CCOCC2)C[C@@]12CCN(Cc1cccnc1)C2=O.
What is the InChIKey of (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is DMQZHUIUMIVSEI-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16-12-22(13-17-4-9-25-10-5-17)15-20(16)6-8-23(19(20)24)14-18-3-2-7-21-11-18/h2-3,7,11,16-17H,4-6,8-10,12-15H2,1H3/t16-,20-/m0/s1.
What are the key properties of (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 343.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).