[[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate

C30H33N5O3 — CID 151671759

IUPAC[[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC(C)(C(OC(N)=O)c5ccccc5)C4)c3)nc12
InChIInChI=1S/C30H33N5O3/c1-29(2,3)25(36)22-16-32-27-24(22)34-23(17-33-27)20-11-8-12-21(15-20)35-14-13-30(4,18-35)26(38-28(31)37)19-9-6-5-7-10-19/h5-12,15-17,26H,13-14,18H2,1-4H3,(H2,31,37)(H,32,33)
InChIKeyQYRYJIQJOVYDHK-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.91
Rot. Bonds6

About [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate

[[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate (PubChem CID 151671759) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate.

Molecular Properties

Compound Name[[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate
PubChem CID151671759
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name[[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC(C)(C(OC(N)=O)c5ccccc5)C4)c3)nc12
InChIInChI=1S/C30H33N5O3/c1-29(2,3)25(36)22-16-32-27-24(22)34-23(17-33-27)20-11-8-12-21(15-20)35-14-13-30(4,18-35)26(38-28(31)37)19-9-6-5-7-10-19/h5-12,15-17,26H,13-14,18H2,1-4H3,(H2,31,37)(H,32,33)
InChIKeyQYRYJIQJOVYDHK-UHFFFAOYSA-N
XLogP5.91
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate?
The IUPAC name of [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate (CID 151671759) is [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate.
What is the SMILES notation for [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate?
The canonical SMILES for [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC(C)(C(OC(N)=O)c5ccccc5)C4)c3)nc12.
What is the InChIKey of [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate?
The InChIKey is QYRYJIQJOVYDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-29(2,3)25(36)22-16-32-27-24(22)34-23(17-33-27)20-11-8-12-21(15-20)35-14-13-30(4,18-35)26(38-28(31)37)19-9-6-5-7-10-19/h5-12,15-17,26H,13-14,18H2,1-4H3,(H2,31,37)(H,32,33).
What are the key properties of [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate?
[[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate has a molecular weight of 511.63 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]-phenylmethyl] carbamate is sourced from PubChem (CID 151671759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).