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

C30H33N5O3 — CID 59540977

IUPACbenzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C30H33N5O3/c1-29(2,3)26(36)23-16-31-27-25(23)33-24(17-32-27)21-11-8-12-22(15-21)35-14-13-30(4,19-35)34-28(37)38-18-20-9-6-5-7-10-20/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,32)(H,34,37)
InChIKeyDOVXPNFNXPDWPL-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.75
Rot. Bonds6

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

benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 59540977) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate
PubChem CID59540977
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Namebenzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C30H33N5O3/c1-29(2,3)26(36)23-16-31-27-25(23)33-24(17-32-27)21-11-8-12-22(15-21)35-14-13-30(4,19-35)34-28(37)38-18-20-9-6-5-7-10-20/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,32)(H,34,37)
InChIKeyDOVXPNFNXPDWPL-UHFFFAOYSA-N
XLogP5.75
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate (CID 59540977) is benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate is CC1(NC(=O)OCc2ccccc2)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.
What is the InChIKey of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate?
The InChIKey is DOVXPNFNXPDWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-29(2,3)26(36)23-16-31-27-25(23)33-24(17-32-27)21-11-8-12-22(15-21)35-14-13-30(4,19-35)34-28(37)38-18-20-9-6-5-7-10-20/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,32)(H,34,37).
What are the key properties of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate?
benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 511.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59540977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).