6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one

C19H30N4O2 — CID 95477031

IUPAC6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN[C@H](C)CN(C)C)C(=O)N(C1CCCC1)C2
InChIInChI=1S/C19H30N4O2/c1-13(11-22(2)3)20-10-14-9-16-17(21-18(14)25-4)12-23(19(16)24)15-7-5-6-8-15/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-/m1/s1
InChIKeyCTAOHTBCKFPQFX-CYBMUJFWSA-N
MW346.48 g/mol
LogP2.03
Rot. Bonds7

About 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one

6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 95477031) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID95477031
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN[C@H](C)CN(C)C)C(=O)N(C1CCCC1)C2
InChIInChI=1S/C19H30N4O2/c1-13(11-22(2)3)20-10-14-9-16-17(21-18(14)25-4)12-23(19(16)24)15-7-5-6-8-15/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-/m1/s1
InChIKeyCTAOHTBCKFPQFX-CYBMUJFWSA-N
XLogP2.03
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one (CID 95477031) is 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one is COc1nc2c(cc1CN[C@H](C)CN(C)C)C(=O)N(C1CCCC1)C2.
What is the InChIKey of 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CTAOHTBCKFPQFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-13(11-22(2)3)20-10-14-9-16-17(21-18(14)25-4)12-23(19(16)24)15-7-5-6-8-15/h9,13,15,20H,5-8,10-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 346.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 95477031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).