5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one

C30H29N3O4 — CID 158474634

IUPAC5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one
SMILESCCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)CC2(O3)C(=O)Nc3ncccc32)C[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C30H29N3O4/c1-3-33-18(2)23(19-8-5-4-6-9-19)15-21(28(33)35)16-25(34)20-11-12-26-22(14-20)17-30(37-26)24-10-7-13-31-27(24)32-29(30)36/h4-14,18,21,23H,3,15-17H2,1-2H3,(H,31,32,36)/t18-,21-,23-,30?/m1/s1
InChIKeyHGTZECFNNQQYFA-MZOHHXNLSA-N
MW495.58 g/mol
LogP4.48
Rot. Bonds5

About 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one

5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one (PubChem CID 158474634) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one.

Molecular Properties

Compound Name5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one
PubChem CID158474634
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one
SMILESCCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)CC2(O3)C(=O)Nc3ncccc32)C[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C30H29N3O4/c1-3-33-18(2)23(19-8-5-4-6-9-19)15-21(28(33)35)16-25(34)20-11-12-26-22(14-20)17-30(37-26)24-10-7-13-31-27(24)32-29(30)36/h4-14,18,21,23H,3,15-17H2,1-2H3,(H,31,32,36)/t18-,21-,23-,30?/m1/s1
InChIKeyHGTZECFNNQQYFA-MZOHHXNLSA-N
XLogP4.48
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
(S)-4-((N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamido)methyl)piperidine-1-carboxamide
CID 46886134
4-[5-[(3,5-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917635
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917770
1-(3-Hydroxyphenyl)-7-methyl-2-(pyridin-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3360990
1-(3-Methoxyphenyl)-2-(pyridin-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3692677
1-(4-Methylphenyl)-2-(5-methylpyridin-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 5263285
(S)-N-(2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886218
(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155565373

Frequently Asked Questions

What is the IUPAC name of 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one?
The IUPAC name of 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one (CID 158474634) is 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one.
What is the SMILES notation for 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one?
The canonical SMILES for 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one is CCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)CC2(O3)C(=O)Nc3ncccc32)C[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one?
The InChIKey is HGTZECFNNQQYFA-MZOHHXNLSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-3-33-18(2)23(19-8-5-4-6-9-19)15-21(28(33)35)16-25(34)20-11-12-26-22(14-20)17-30(37-26)24-10-7-13-31-27(24)32-29(30)36/h4-14,18,21,23H,3,15-17H2,1-2H3,(H,31,32,36)/t18-,21-,23-,30?/m1/s1.
What are the key properties of 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one?
5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one has a molecular weight of 495.58 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-2-one is sourced from PubChem (CID 158474634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).