6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C20H30N4O2 — CID 72877883

IUPAC6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CC[C@@H]1CCCN3CCCC[C@H]13)C2
InChIInChI=1S/C20H30N4O2/c1-14-21-17-13-24(12-16(17)20(26)22(14)2)19(25)9-8-15-6-5-11-23-10-4-3-7-18(15)23/h15,18H,3-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyDMYFWVVPGSKKGA-MAUKXSAKSA-N
MW358.49 g/mol
LogP1.98
Rot. Bonds3

About 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 72877883) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID72877883
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CC[C@@H]1CCCN3CCCC[C@H]13)C2
InChIInChI=1S/C20H30N4O2/c1-14-21-17-13-24(12-16(17)20(26)22(14)2)19(25)9-8-15-6-5-11-23-10-4-3-7-18(15)23/h15,18H,3-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyDMYFWVVPGSKKGA-MAUKXSAKSA-N
XLogP1.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-methyl-6-[3-(1-methyl-3-piperidinyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136216733
2-methyl-6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136217038
N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136233452
2,3-dimethyl-6-[3-(1-methyl-3-piperidinyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72911102
2,3-dimethyl-6-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97203694
2,3-dimethyl-6-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97203695
6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 135990815
2-methyl-6-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136822754
2-methyl-6-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136822755
6-{4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]non-2-yl]butanoyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one diacetate
CID 162638478
(1R,2S,8R,9S)-8-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168471545
(1R,2S,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171712516

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 72877883) is 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(C(=O)CC[C@@H]1CCCN3CCCC[C@H]13)C2.
What is the InChIKey of 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is DMYFWVVPGSKKGA-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-14-21-17-13-24(12-16(17)20(26)22(14)2)19(25)9-8-15-6-5-11-23-10-4-3-7-18(15)23/h15,18H,3-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 358.49 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 72877883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).