1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

C28H47N5O2 — CID 131989790

IUPAC1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC=C1C=C2C(=CN1CCCC)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C
InChIInChI=1S/C28H47N5O2/c1-8-9-10-30-15-26-25(11-21(30)3)28(6,7)19-33(26)27(34)16-31-13-20(2)29-12-24(31)14-32-22(4)17-35-18-23(32)5/h11,15,20,22-24,29H,3,8-10,12-14,16-19H2,1-2,4-7H3/t20-,22-,23-,24-/m1/s1
InChIKeySXCXCSLMTXFYFJ-MSNJVRRCSA-N
MW485.72 g/mol
LogP3.02
Rot. Bonds7

About 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 131989790) has the molecular formula C28H47N5O2 and a molecular weight of 485.72 g/mol. Its IUPAC name is 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
PubChem CID131989790
Molecular FormulaC28H47N5O2
Molecular Weight485.72 g/mol
Exact Mass485.37
IUPAC Name1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC=C1C=C2C(=CN1CCCC)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C
InChIInChI=1S/C28H47N5O2/c1-8-9-10-30-15-26-25(11-21(30)3)28(6,7)19-33(26)27(34)16-31-13-20(2)29-12-24(31)14-32-22(4)17-35-18-23(32)5/h11,15,20,22-24,29H,3,8-10,12-14,16-19H2,1-2,4-7H3/t20-,22-,23-,24-/m1/s1
InChIKeySXCXCSLMTXFYFJ-MSNJVRRCSA-N
XLogP3.02
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 131989776
2-[(2R)-2-[[(3R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 155197319
4-amino-6-butyl-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 118169712
1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 126505625
2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone
CID 123580980
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 126506680
6-[(2,4-difluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505519
1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 90101925
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone
CID 144607849
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126759728
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(3-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118566523
1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200

Frequently Asked Questions

What is the IUPAC name of 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 131989790) is 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is C=C1C=C2C(=CN1CCCC)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C.
What is the InChIKey of 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The InChIKey is SXCXCSLMTXFYFJ-MSNJVRRCSA-N. The full InChI is InChI=1S/C28H47N5O2/c1-8-9-10-30-15-26-25(11-21(30)3)28(6,7)19-33(26)27(34)16-31-13-20(2)29-12-24(31)14-32-22(4)17-35-18-23(32)5/h11,15,20,22-24,29H,3,8-10,12-14,16-19H2,1-2,4-7H3/t20-,22-,23-,24-/m1/s1.
What are the key properties of 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 485.72 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 131989790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).