N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide

C23H30N4O3 — CID 110159946

IUPACN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2cnc(C)cn2)CC1
InChIInChI=1S/C23H30N4O3/c1-16-13-25-19(14-24-16)22(30)27(3)20-9-11-23(12-10-21(20)29,15-26-17(2)28)18-7-5-4-6-8-18/h4-8,13-14,20-21,29H,9-12,15H2,1-3H3,(H,26,28)/t20-,21-,23+/m0/s1
InChIKeyISOKLELUCLDAIT-QNWVGRARSA-N
MW410.52 g/mol
LogP2.23
Rot. Bonds5

About N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide

N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide (PubChem CID 110159946) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
PubChem CID110159946
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2cnc(C)cn2)CC1
InChIInChI=1S/C23H30N4O3/c1-16-13-25-19(14-24-16)22(30)27(3)20-9-11-23(12-10-21(20)29,15-26-17(2)28)18-7-5-4-6-8-18/h4-8,13-14,20-21,29H,9-12,15H2,1-3H3,(H,26,28)/t20-,21-,23+/m0/s1
InChIKeyISOKLELUCLDAIT-QNWVGRARSA-N
XLogP2.23
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide?
The IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide (CID 110159946) is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide is CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2cnc(C)cn2)CC1.
What is the InChIKey of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide?
The InChIKey is ISOKLELUCLDAIT-QNWVGRARSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16-13-25-19(14-24-16)22(30)27(3)20-9-11-23(12-10-21(20)29,15-26-17(2)28)18-7-5-4-6-8-18/h4-8,13-14,20-21,29H,9-12,15H2,1-3H3,(H,26,28)/t20-,21-,23+/m0/s1.
What are the key properties of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide?
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 110159946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).