N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide

C27H31N5O2 — CID 110151541

IUPACN-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(-n3nc(C)cc3C)c1)C2
InChIInChI=1S/C27H31N5O2/c1-18-14-19(2)32(30-18)23-11-7-10-22(15-23)26(34)31-17-27(29-20(3)33)16-28-13-12-24(27)25(31)21-8-5-4-6-9-21/h4-11,14-15,24-25,28H,12-13,16-17H2,1-3H3,(H,29,33)/t24-,25-,27-/m1/s1
InChIKeyAKBHGLBNYRECSO-RGSZASNESA-N
MW457.58 g/mol
LogP3.17
Rot. Bonds4

About N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide

N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110151541) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110151541
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(-n3nc(C)cc3C)c1)C2
InChIInChI=1S/C27H31N5O2/c1-18-14-19(2)32(30-18)23-11-7-10-22(15-23)26(34)31-17-27(29-20(3)33)16-28-13-12-24(27)25(31)21-8-5-4-6-9-21/h4-11,14-15,24-25,28H,12-13,16-17H2,1-3H3,(H,29,33)/t24-,25-,27-/m1/s1
InChIKeyAKBHGLBNYRECSO-RGSZASNESA-N
XLogP3.17
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide (CID 110151541) is N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(-n3nc(C)cc3C)c1)C2.
What is the InChIKey of N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is AKBHGLBNYRECSO-RGSZASNESA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-14-19(2)32(30-18)23-11-7-10-22(15-23)26(34)31-17-27(29-20(3)33)16-28-13-12-24(27)25(31)21-8-5-4-6-9-21/h4-11,14-15,24-25,28H,12-13,16-17H2,1-3H3,(H,29,33)/t24-,25-,27-/m1/s1.
What are the key properties of N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aR,7aR)-2-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110151541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).