(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one

C30H41FN6O2 — CID 155182520

IUPAC(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCN(C)C(=O)[C@H]2C)CN1
InChIInChI=1S/C30H41FN6O2/c1-20-16-36(25(15-32-20)17-35-11-10-34(5)29(39)21(35)2)18-27(38)37-19-30(3,4)28-26(37)13-23(14-33-28)12-22-6-8-24(31)9-7-22/h6-9,13-14,20-21,25,32H,10-12,15-19H2,1-5H3/t20?,21-,25-/m1/s1
InChIKeyBCSICULQTQILLZ-NOCHFJEPSA-N
MW536.70 g/mol
LogP2.26
Rot. Bonds6

About (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one

(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one (PubChem CID 155182520) has the molecular formula C30H41FN6O2 and a molecular weight of 536.70 g/mol. Its IUPAC name is (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one
PubChem CID155182520
Molecular FormulaC30H41FN6O2
Molecular Weight536.70 g/mol
Exact Mass536.33
IUPAC Name(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCN(C)C(=O)[C@H]2C)CN1
InChIInChI=1S/C30H41FN6O2/c1-20-16-36(25(15-32-20)17-35-11-10-34(5)29(39)21(35)2)18-27(38)37-19-30(3,4)28-26(37)13-23(14-33-28)12-22-6-8-24(31)9-7-22/h6-9,13-14,20-21,25,32H,10-12,15-19H2,1-5H3/t20?,21-,25-/m1/s1
InChIKeyBCSICULQTQILLZ-NOCHFJEPSA-N
XLogP2.26
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one (CID 155182520) is (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one is CC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCN(C)C(=O)[C@H]2C)CN1.
What is the InChIKey of (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is BCSICULQTQILLZ-NOCHFJEPSA-N. The full InChI is InChI=1S/C30H41FN6O2/c1-20-16-36(25(15-32-20)17-35-11-10-34(5)29(39)21(35)2)18-27(38)37-19-30(3,4)28-26(37)13-23(14-33-28)12-22-6-8-24(31)9-7-22/h6-9,13-14,20-21,25,32H,10-12,15-19H2,1-5H3/t20?,21-,25-/m1/s1.
What are the key properties of (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one?
(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one has a molecular weight of 536.70 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 155182520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).