6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C19H29N5O2 — CID 162638478

IUPAC6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)C2
InChIInChI=1S/C19H29N5O2/c1-12-22-17-11-24(10-15(17)19(26)23(12)2)18(25)5-3-4-16-14-6-13(8-21-16)7-20-9-14/h13-14,16,20-21H,3-11H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyXBUQDIGHTNUSPP-LZWOXQAQSA-N
MW359.47 g/mol
LogP0.30
Rot. Bonds4

About 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 162638478) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID162638478
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)C2
InChIInChI=1S/C19H29N5O2/c1-12-22-17-11-24(10-15(17)19(26)23(12)2)18(25)5-3-4-16-14-6-13(8-21-16)7-20-9-14/h13-14,16,20-21H,3-11H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyXBUQDIGHTNUSPP-LZWOXQAQSA-N
XLogP0.30
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72877883
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
(1R,2S,8S,11R,16S)-8-isopropyl-11-methyl-18-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione
CID 154821063
7-{4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]non-2-yl]butanoyl}-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one dihydrochloride
CID 157012764
(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163334800
7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one;dihydrochloride
CID 163340850
acetic acid;6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 164182800
(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696666

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 162638478) is 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)C2.
What is the InChIKey of 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is XBUQDIGHTNUSPP-LZWOXQAQSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-12-22-17-11-24(10-15(17)19(26)23(12)2)18(25)5-3-4-16-14-6-13(8-21-16)7-20-9-14/h13-14,16,20-21H,3-11H2,1-2H3/t13-,14+,16-/m0/s1.
What are the key properties of 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 359.47 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 162638478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).