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

C27H48Cl2N6O3 — CID 118169712

IUPAC4-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
SMILESCCCCc1cc2c(n(N)c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C.Cl.Cl
InChIInChI=1S/C27H46N6O3.2ClH/c1-7-8-9-21-10-23-25(33(28)26(21)35)27(5,6)17-32(23)24(34)14-30-12-18(2)29-11-22(30)13-31-19(3)15-36-16-20(31)4;;/h10,18-20,22,29H,7-9,11-17,28H2,1-6H3;2*1H/t18-,19-,20-,22-;;/m1../s1
InChIKeyXLPYZXSBATVEHZ-FPGSXMPGSA-N
MW575.63 g/mol
LogP2.14
Rot. Bonds7

About 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

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 (PubChem CID 118169712) has the molecular formula C27H48Cl2N6O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118169712
Molecular FormulaC27H48Cl2N6O3
Molecular Weight575.63 g/mol
Exact Mass574.32
IUPAC Name4-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
SMILESCCCCc1cc2c(n(N)c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C.Cl.Cl
InChIInChI=1S/C27H46N6O3.2ClH/c1-7-8-9-21-10-23-25(33(28)26(21)35)27(5,6)17-32(23)24(34)14-30-12-18(2)29-11-22(30)13-31-19(3)15-36-16-20(31)4;;/h10,18-20,22,29H,7-9,11-17,28H2,1-6H3;2*1H/t18-,19-,20-,22-;;/m1../s1
InChIKeyXLPYZXSBATVEHZ-FPGSXMPGSA-N
XLogP2.14
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
4-amino-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505775
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
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
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
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
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
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
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
6-[(2,4-difluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 118169614
1-[12-ethyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927484
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc2c(n(N)c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is XLPYZXSBATVEHZ-FPGSXMPGSA-N. The full InChI is InChI=1S/C27H46N6O3.2ClH/c1-7-8-9-21-10-23-25(33(28)26(21)35)27(5,6)17-32(23)24(34)14-30-12-18(2)29-11-22(30)13-31-19(3)15-36-16-20(31)4;;/h10,18-20,22,29H,7-9,11-17,28H2,1-6H3;2*1H/t18-,19-,20-,22-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 575.63 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118169712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).