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

C24H29N3O3 — CID 162027089

IUPAC(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCOC[C@@H](CC(=O)Cc1cc2c(cn1)C(NC1CCOCC1)=NC2)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-29-16-19(17-5-3-2-4-6-17)12-22(28)13-21-11-18-14-26-24(23(18)15-25-21)27-20-7-9-30-10-8-20/h2-6,11,15,19-20H,7-10,12-14,16H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyYVNIJPOBIQQKPO-LJQANCHMSA-N
MW407.51 g/mol
LogP3.04
Rot. Bonds8

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

(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (PubChem CID 162027089) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
PubChem CID162027089
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCOC[C@@H](CC(=O)Cc1cc2c(cn1)C(NC1CCOCC1)=NC2)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-29-16-19(17-5-3-2-4-6-17)12-22(28)13-21-11-18-14-26-24(23(18)15-25-21)27-20-7-9-30-10-8-20/h2-6,11,15,19-20H,7-10,12-14,16H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyYVNIJPOBIQQKPO-LJQANCHMSA-N
XLogP3.04
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
CID 160718753
(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 158050820
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177
(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 153194572
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
CID 160650270
2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(R)-[(2S)-oxolan-2-yl]-phenylmethyl]acetamide
CID 160908806
2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]acetamide
CID 160965766
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
2-[3-[(2S)-2-methylazetidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 146878312
N-(2-methoxy-1-phenylethyl)oxolan-3-amine
CID 115889939

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (CID 162027089) is (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is COC[C@@H](CC(=O)Cc1cc2c(cn1)C(NC1CCOCC1)=NC2)c1ccccc1.
What is the InChIKey of (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The InChIKey is YVNIJPOBIQQKPO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-29-16-19(17-5-3-2-4-6-17)12-22(28)13-21-11-18-14-26-24(23(18)15-25-21)27-20-7-9-30-10-8-20/h2-6,11,15,19-20H,7-10,12-14,16H2,1H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one has a molecular weight of 407.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 162027089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).