13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione

C25H39N3O4 — CID 174273262

IUPAC13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione
SMILESCOC1CCCN(C)CC2(CCN(CCc3cccnc3)CC2)OC(=O)C(C)C(=O)CC1
InChIInChI=1S/C25H39N3O4/c1-20-23(29)9-8-22(31-3)7-5-14-27(2)19-25(32-24(20)30)11-16-28(17-12-25)15-10-21-6-4-13-26-18-21/h4,6,13,18,20,22H,5,7-12,14-17,19H2,1-3H3
InChIKeyUSHHZKWGSAZNBY-UHFFFAOYSA-N
MW445.60 g/mol
LogP2.73
Rot. Bonds4

About 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione

13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione (PubChem CID 174273262) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione.

Molecular Properties

Compound Name13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione
PubChem CID174273262
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione
SMILESCOC1CCCN(C)CC2(CCN(CCc3cccnc3)CC2)OC(=O)C(C)C(=O)CC1
InChIInChI=1S/C25H39N3O4/c1-20-23(29)9-8-22(31-3)7-5-14-27(2)19-25(32-24(20)30)11-16-28(17-12-25)15-10-21-6-4-13-26-18-21/h4,6,13,18,20,22H,5,7-12,14-17,19H2,1-3H3
InChIKeyUSHHZKWGSAZNBY-UHFFFAOYSA-N
XLogP2.73
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
CID 174272207
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
[4-methoxy-1-(2-pyridin-3-ylethyl)piperidin-4-yl]methanamine
CID 114284152
8-(2-phenylethyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131643166
1-propyl-4-(2-pyridin-3-ylethyl)piperazine
CID 171561190
[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanol
CID 63262723
3,3-dimethyl-1-(2-pyridin-3-ylethyl)piperidin-4-amine
CID 120775808
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969
(2S)-1'-(3-pyridin-3-ylpropyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 124849629
1-(2-pyridin-3-ylethyl)piperidin-3-ol
CID 63262678
N,N-dimethyl-1-[(5S,7S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methanamine
CID 124806191
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325

Frequently Asked Questions

What is the IUPAC name of 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione?
The IUPAC name of 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione (CID 174273262) is 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione.
What is the SMILES notation for 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione?
The canonical SMILES for 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione is COC1CCCN(C)CC2(CCN(CCc3cccnc3)CC2)OC(=O)C(C)C(=O)CC1.
What is the InChIKey of 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione?
The InChIKey is USHHZKWGSAZNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-20-23(29)9-8-22(31-3)7-5-14-27(2)19-25(32-24(20)30)11-16-28(17-12-25)15-10-21-6-4-13-26-18-21/h4,6,13,18,20,22H,5,7-12,14-17,19H2,1-3H3.
What are the key properties of 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione?
13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione has a molecular weight of 445.60 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-9,17-dimethyl-3-(2-pyridin-3-ylethyl)-7-oxa-3,17-diazaspiro[5.12]octadecane-8,10-dione is sourced from PubChem (CID 174273262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).