(1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C22H27N5O2 — CID 154816679

IUPAC(1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCCNc1ncc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)cn1
InChIInChI=1S/C22H27N5O2/c1-2-9-23-21-24-12-16(13-25-21)14-26-10-8-22-19(26)11-20(28)27(22)18(15-29-22)17-6-4-3-5-7-17/h3-7,12-13,18-19H,2,8-11,14-15H2,1H3,(H,23,24,25)/t18-,19+,22-/m0/s1
InChIKeyHYVDJYVBZNUIDO-JQVVWYNYSA-N
MW393.49 g/mol
LogP2.57
Rot. Bonds6

About (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816679) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816679
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCCNc1ncc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)cn1
InChIInChI=1S/C22H27N5O2/c1-2-9-23-21-24-12-16(13-25-21)14-26-10-8-22-19(26)11-20(28)27(22)18(15-29-22)17-6-4-3-5-7-17/h3-7,12-13,18-19H,2,8-11,14-15H2,1H3,(H,23,24,25)/t18-,19+,22-/m0/s1
InChIKeyHYVDJYVBZNUIDO-JQVVWYNYSA-N
XLogP2.57
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816679) is (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CCCNc1ncc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)cn1.
What is the InChIKey of (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is HYVDJYVBZNUIDO-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-2-9-23-21-24-12-16(13-25-21)14-26-10-8-22-19(26)11-20(28)27(22)18(15-29-22)17-6-4-3-5-7-17/h3-7,12-13,18-19H,2,8-11,14-15H2,1H3,(H,23,24,25)/t18-,19+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 393.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-phenyl-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).