tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

C30H48N4O4 — CID 155408148

IUPACtert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
SMILESCOC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CC3CCCCC3)cc21
InChIInChI=1S/C30H48N4O4/c1-21-16-32(24(19-37-7)17-33(21)28(36)38-29(2,3)4)18-27(35)34-20-30(5,6)25-15-31-23(14-26(25)34)13-22-11-9-8-10-12-22/h14-15,21-22,24H,8-13,16-20H2,1-7H3/t21-,24-/m1/s1
InChIKeyQQGVFFRCUJCJAB-ZJSXRUAMSA-N
MW528.74 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 155408148) has the molecular formula C30H48N4O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
PubChem CID155408148
Molecular FormulaC30H48N4O4
Molecular Weight528.74 g/mol
Exact Mass528.37
IUPAC Nametert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
SMILESCOC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CC3CCCCC3)cc21
InChIInChI=1S/C30H48N4O4/c1-21-16-32(24(19-37-7)17-33(21)28(36)38-29(2,3)4)18-27(35)34-20-30(5,6)25-15-31-23(14-26(25)34)13-22-11-9-8-10-12-22/h14-15,21-22,24H,8-13,16-20H2,1-7H3/t21-,24-/m1/s1
InChIKeyQQGVFFRCUJCJAB-ZJSXRUAMSA-N
XLogP4.78
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-4-[2-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70980573
tert-butyl (2R,5R)-4-[2-(6-cyano-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408031
tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-oxopyrrolidin-1-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155407905
tert-butyl (2R,5R)-4-[2-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408000
tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155407980
tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408276
tert-butyl (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981610
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 155408040
tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90103027
1-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232184
tert-butyl (2R,5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102797
tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 155408050

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (CID 155408148) is tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is COC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CC3CCCCC3)cc21.
What is the InChIKey of tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is QQGVFFRCUJCJAB-ZJSXRUAMSA-N. The full InChI is InChI=1S/C30H48N4O4/c1-21-16-32(24(19-37-7)17-33(21)28(36)38-29(2,3)4)18-27(35)34-20-30(5,6)25-15-31-23(14-26(25)34)13-22-11-9-8-10-12-22/h14-15,21-22,24H,8-13,16-20H2,1-7H3/t21-,24-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 528.74 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155408148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).