6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C32H41N7O3 — CID 163564929

IUPAC6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc4c(c3)OC[C@H]3CN(C5CCN(C)CC5)CCN43)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C32H41N7O3/c1-20-26-17-33-32(35-30(26)39(24-6-4-5-7-24)31(41)29(20)21(2)40)34-22-8-9-27-28(16-22)42-19-25-18-37(14-15-38(25)27)23-10-12-36(3)13-11-23/h8-9,16-17,23-25H,4-7,10-15,18-19H2,1-3H3,(H,33,34,35)/t25-/m1/s1
InChIKeyFUKDPCIUMFSIJC-RUZDIDTESA-N
MW571.73 g/mol
LogP4.14
Rot. Bonds5

About 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 163564929) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID163564929
Molecular FormulaC32H41N7O3
Molecular Weight571.73 g/mol
Exact Mass571.33
IUPAC Name6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc4c(c3)OC[C@H]3CN(C5CCN(C)CC5)CCN43)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C32H41N7O3/c1-20-26-17-33-32(35-30(26)39(24-6-4-5-7-24)31(41)29(20)21(2)40)34-22-8-9-27-28(16-22)42-19-25-18-37(14-15-38(25)27)23-10-12-36(3)13-11-23/h8-9,16-17,23-25H,4-7,10-15,18-19H2,1-3H3,(H,33,34,35)/t25-/m1/s1
InChIKeyFUKDPCIUMFSIJC-RUZDIDTESA-N
XLogP4.14
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 163564929) is 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc4c(c3)OC[C@H]3CN(C5CCN(C)CC5)CCN43)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FUKDPCIUMFSIJC-RUZDIDTESA-N. The full InChI is InChI=1S/C32H41N7O3/c1-20-26-17-33-32(35-30(26)39(24-6-4-5-7-24)31(41)29(20)21(2)40)34-22-8-9-27-28(16-22)42-19-25-18-37(14-15-38(25)27)23-10-12-36(3)13-11-23/h8-9,16-17,23-25H,4-7,10-15,18-19H2,1-3H3,(H,33,34,35)/t25-/m1/s1.
What are the key properties of 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 571.73 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 163564929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).