4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C23H28N4O3 — CID 97331275

IUPAC4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c1C
InChIInChI=1S/C23H28N4O3/c1-14-20(16(3)28)15(2)25-21(14)22(29)24-11-19-13-27(18-9-10-26(19)12-18)23(30)17-7-5-4-6-8-17/h4-8,18-19,25H,9-13H2,1-3H3,(H,24,29)/t18-,19+/m0/s1
InChIKeyHDMWJFJLDDPSMZ-RBUKOAKNSA-N
MW408.50 g/mol
LogP2.16
Rot. Bonds5

About 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 97331275) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID97331275
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c1C
InChIInChI=1S/C23H28N4O3/c1-14-20(16(3)28)15(2)25-21(14)22(29)24-11-19-13-27(18-9-10-26(19)12-18)23(30)17-7-5-4-6-8-17/h4-8,18-19,25H,9-13H2,1-3H3,(H,24,29)/t18-,19+/m0/s1
InChIKeyHDMWJFJLDDPSMZ-RBUKOAKNSA-N
XLogP2.16
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 97331275) is 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c1C.
What is the InChIKey of 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is HDMWJFJLDDPSMZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14-20(16(3)28)15(2)25-21(14)22(29)24-11-19-13-27(18-9-10-26(19)12-18)23(30)17-7-5-4-6-8-17/h4-8,18-19,25H,9-13H2,1-3H3,(H,24,29)/t18-,19+/m0/s1.
What are the key properties of 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97331275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).