(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one

C21H25N3O2 — CID 160718753

IUPAC(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
SMILESCCNC1=NCc2cc(CC(=O)C[C@H](COC)c3ccccc3)ncc21
InChIInChI=1S/C21H25N3O2/c1-3-22-21-20-13-23-18(9-16(20)12-24-21)11-19(25)10-17(14-26-2)15-7-5-4-6-8-15/h4-9,13,17H,3,10-12,14H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyRSUYIUICKHKZAK-QGZVFWFLSA-N
MW351.45 g/mol
LogP2.88
Rot. Bonds8

About (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one

(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one (PubChem CID 160718753) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
PubChem CID160718753
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
SMILESCCNC1=NCc2cc(CC(=O)C[C@H](COC)c3ccccc3)ncc21
InChIInChI=1S/C21H25N3O2/c1-3-22-21-20-13-23-18(9-16(20)12-24-21)11-19(25)10-17(14-26-2)15-7-5-4-6-8-15/h4-9,13,17H,3,10-12,14H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyRSUYIUICKHKZAK-QGZVFWFLSA-N
XLogP2.88
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 162027089
2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]acetamide
CID 160965766
2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(R)-[(2S)-oxolan-2-yl]-phenylmethyl]acetamide
CID 160908806
(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 153194572
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177
(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
CID 160650270
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
N-[(3-chloro-2-pyridinyl)methyl]-2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 157201911
N-[(1R)-1-phenylethyl]-2-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 149017048
(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 147938915
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025
(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one?
The IUPAC name of (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one (CID 160718753) is (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one?
The canonical SMILES for (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one is CCNC1=NCc2cc(CC(=O)C[C@H](COC)c3ccccc3)ncc21.
What is the InChIKey of (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one?
The InChIKey is RSUYIUICKHKZAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-22-21-20-13-23-18(9-16(20)12-24-21)11-19(25)10-17(14-26-2)15-7-5-4-6-8-15/h4-9,13,17H,3,10-12,14H2,1-2H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one?
(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one has a molecular weight of 351.45 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one is sourced from PubChem (CID 160718753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).