6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C17H27N5O2 — CID 165427224

IUPAC6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1)C2
InChIInChI=1S/C17H27N5O2/c1-11-18-15-10-22(9-14(15)16(23)19-11)17(24)12-5-6-13(20(2)3)8-21(4)7-12/h12-13H,5-10H2,1-4H3,(H,18,19,23)/t12-,13+/m1/s1
InChIKeyLLBDHJSKEIXLIH-OLZOCXBDSA-N
MW333.44 g/mol
LogP0.19
Rot. Bonds2

About 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 165427224) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID165427224
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1)C2
InChIInChI=1S/C17H27N5O2/c1-11-18-15-10-22(9-14(15)16(23)19-11)17(24)12-5-6-13(20(2)3)8-21(4)7-12/h12-13H,5-10H2,1-4H3,(H,18,19,23)/t12-,13+/m1/s1
InChIKeyLLBDHJSKEIXLIH-OLZOCXBDSA-N
XLogP0.19
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[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-{3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinyl}acetamide
CID 70756625
2-methyl-6-[3-(1-methyl-3-piperidinyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136216733
6-[(1-isopropyl-3-piperidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72884782
2,3-dimethyl-6-[(1-methyl-2-azepanyl)carbonyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72920003
2-[(3R)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidin-1-yl]acetamide
CID 97138768
2-[(3S)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidin-1-yl]acetamide
CID 97138769
2,3-dimethyl-6-[(2S)-1-methylazepane-2-carbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97205890
2,3-dimethyl-6-[(2R)-1-methylazepane-2-carbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97205891
2,3-dimethyl-6-[(3R)-1-propan-2-ylpiperidine-3-carbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97276614
2,3-dimethyl-6-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97276615
6-[(1-isopropyl-3-piperidinyl)carbonyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136217041
2-{3-[(2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinyl}acetamide
CID 136227389

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 165427224) is 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1)C2.
What is the InChIKey of 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is LLBDHJSKEIXLIH-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11-18-15-10-22(9-14(15)16(23)19-11)17(24)12-5-6-13(20(2)3)8-21(4)7-12/h12-13H,5-10H2,1-4H3,(H,18,19,23)/t12-,13+/m1/s1.
What are the key properties of 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 333.44 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,6S)-6-(dimethylamino)-1-methylazepane-3-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165427224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).