6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

C27H45N5O3 — CID 118169715

IUPAC6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESCCCCc1cc2c([nH]c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)OC[C@H]1C
InChIInChI=1S/C27H45N5O3/c1-7-8-9-21-10-23-25(29-26(21)34)27(5,6)17-32(23)24(33)15-31-12-18(2)28-11-22(31)14-30-13-20(4)35-16-19(30)3/h10,18-20,22,28H,7-9,11-17H2,1-6H3,(H,29,34)/t18-,19-,20+,22-/m1/s1
InChIKeyOKPKWUOEPXUDRQ-XWSHUIEDSA-N
MW487.69 g/mol
LogP2.11
Rot. Bonds7

About 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 118169715) has the molecular formula C27H45N5O3 and a molecular weight of 487.69 g/mol. Its IUPAC name is 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
PubChem CID118169715
Molecular FormulaC27H45N5O3
Molecular Weight487.69 g/mol
Exact Mass487.35
IUPAC Name6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESCCCCc1cc2c([nH]c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)OC[C@H]1C
InChIInChI=1S/C27H45N5O3/c1-7-8-9-21-10-23-25(29-26(21)34)27(5,6)17-32(23)24(33)15-31-12-18(2)28-11-22(31)14-30-13-20(4)35-16-19(30)3/h10,18-20,22,28H,7-9,11-17H2,1-6H3,(H,29,34)/t18-,19-,20+,22-/m1/s1
InChIKeyOKPKWUOEPXUDRQ-XWSHUIEDSA-N
XLogP2.11
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

6-butyl-3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 126541637
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
1,14-bis[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,14-dione
CID 170342811
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
CID 170603487
CID 170603487
(2R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide
CID 170342851
4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[4-[[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide
CID 170342999
N-[(3S)-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide
CID 170342871
1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione
CID 170342912
(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[3-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]-2,2-dimethylpropyl]morpholine-2-carboxamide
CID 170342890
4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]morpholine-2-carboxamide
CID 170342906
(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[4-[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]morpholine-2-carboxamide
CID 170342899

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (CID 118169715) is 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is CCCCc1cc2c([nH]c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)OC[C@H]1C.
What is the InChIKey of 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is OKPKWUOEPXUDRQ-XWSHUIEDSA-N. The full InChI is InChI=1S/C27H45N5O3/c1-7-8-9-21-10-23-25(29-26(21)34)27(5,6)17-32(23)24(33)15-31-12-18(2)28-11-22(31)14-30-13-20(4)35-16-19(30)3/h10,18-20,22,28H,7-9,11-17H2,1-6H3,(H,29,34)/t18-,19-,20+,22-/m1/s1.
What are the key properties of 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 487.69 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-[2-[(2R,5R)-2-[[(2S,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 118169715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).