6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one

C26H30N6O2 — CID 67178347

IUPAC6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one
SMILESC[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1CCN1CCC[C@H]21
InChIInChI=1S/C26H30N6O2/c1-17-16-34-15-14-32(17)26-20-11-13-31-12-3-4-21(31)24(20)29-25(30-26)18-7-9-19(10-8-18)27-22-5-2-6-23(33)28-22/h2,5-10,17,21H,3-4,11-16H2,1H3,(H2,27,28,33)/t17-,21+/m0/s1
InChIKeySJYYLFPZFXPYDO-LAUBAEHRSA-N
MW458.57 g/mol
LogP3.49
Rot. Bonds4

About 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one

6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one (PubChem CID 67178347) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one
PubChem CID67178347
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one
SMILESC[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1CCN1CCC[C@H]21
InChIInChI=1S/C26H30N6O2/c1-17-16-34-15-14-32(17)26-20-11-13-31-12-3-4-21(31)24(20)29-25(30-26)18-7-9-19(10-8-18)27-22-5-2-6-23(33)28-22/h2,5-10,17,21H,3-4,11-16H2,1H3,(H2,27,28,33)/t17-,21+/m0/s1
InChIKeySJYYLFPZFXPYDO-LAUBAEHRSA-N
XLogP3.49
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one?
The IUPAC name of 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one (CID 67178347) is 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one?
The canonical SMILES for 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one is C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1CCN1CCC[C@H]21.
What is the InChIKey of 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one?
The InChIKey is SJYYLFPZFXPYDO-LAUBAEHRSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17-16-34-15-14-32(17)26-20-11-13-31-12-3-4-21(31)24(20)29-25(30-26)18-7-9-19(10-8-18)27-22-5-2-6-23(33)28-22/h2,5-10,17,21H,3-4,11-16H2,1H3,(H2,27,28,33)/t17-,21+/m0/s1.
What are the key properties of 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one?
6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one has a molecular weight of 458.57 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(10aR)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,8,9,10,10a-hexahydropyrimido[5,4-g]indolizin-2-yl]anilino]-1H-pyridin-2-one is sourced from PubChem (CID 67178347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).