[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone

C28H32N4O3 — CID 44598058

IUPAC[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
SMILESCOc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccncn2)CC3)c1
InChIInChI=1S/C28H32N4O3/c1-34-25-7-2-3-8-26(25)35-23-6-4-5-22(19-23)20-31-15-10-28(11-16-31)12-17-32(18-13-28)27(33)24-9-14-29-21-30-24/h2-9,14,19,21H,10-13,15-18,20H2,1H3
InChIKeyDDUAZQDCAKMWPF-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.80
Rot. Bonds6

About [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone

[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone (PubChem CID 44598058) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
PubChem CID44598058
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone
SMILESCOc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccncn2)CC3)c1
InChIInChI=1S/C28H32N4O3/c1-34-25-7-2-3-8-26(25)35-23-6-4-5-22(19-23)20-31-15-10-28(11-16-31)12-17-32(18-13-28)27(33)24-9-14-29-21-30-24/h2-9,14,19,21H,10-13,15-18,20H2,1H3
InChIKeyDDUAZQDCAKMWPF-UHFFFAOYSA-N
XLogP4.80
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone (CID 44598058) is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone is COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccncn2)CC3)c1.
What is the InChIKey of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
The InChIKey is DDUAZQDCAKMWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-34-25-7-2-3-8-26(25)35-23-6-4-5-22(19-23)20-31-15-10-28(11-16-31)12-17-32(18-13-28)27(33)24-9-14-29-21-30-24/h2-9,14,19,21H,10-13,15-18,20H2,1H3.
What are the key properties of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone?
[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone has a molecular weight of 472.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 44598058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).