(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C24H29N5O2 — CID 171992229

IUPAC(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1[C@@H]2C[C@@H](CN(c3cnccn3)C2)[C@@H]2CCCC(=O)N21)c1ccccc1
InChIInChI=1S/C24H29N5O2/c1-16(17-6-3-2-4-7-17)27-24(31)23-19-12-18(20-8-5-9-22(30)29(20)23)14-28(15-19)21-13-25-10-11-26-21/h2-4,6-7,10-11,13,16,18-20,23H,5,8-9,12,14-15H2,1H3,(H,27,31)/t16-,18-,19+,20-,23+/m0/s1
InChIKeyVUUUTDDDTMHUQY-KBIFTLOXSA-N
MW419.53 g/mol
LogP2.56
Rot. Bonds4

About (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171992229) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171992229
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1[C@@H]2C[C@@H](CN(c3cnccn3)C2)[C@@H]2CCCC(=O)N21)c1ccccc1
InChIInChI=1S/C24H29N5O2/c1-16(17-6-3-2-4-7-17)27-24(31)23-19-12-18(20-8-5-9-22(30)29(20)23)14-28(15-19)21-13-25-10-11-26-21/h2-4,6-7,10-11,13,16,18-20,23H,5,8-9,12,14-15H2,1H3,(H,27,31)/t16-,18-,19+,20-,23+/m0/s1
InChIKeyVUUUTDDDTMHUQY-KBIFTLOXSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171386003
(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386931
(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388169
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 42950718
N-(2-phenylpropyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 46596626
cis-(1R,3S)-3-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124674627
(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171909546
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
N-[3-chloro-4-(1-phenylethylamino)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 71685358
(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388147
N-propan-2-yl-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 42950778
(2R)-2-cyclopentyl-2-phenyl-N-(1-pyrazin-2-ylpiperidin-4-yl)acetamide
CID 125164422

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171992229) is (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is C[C@H](NC(=O)[C@H]1[C@@H]2C[C@@H](CN(c3cnccn3)C2)[C@@H]2CCCC(=O)N21)c1ccccc1.
What is the InChIKey of (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is VUUUTDDDTMHUQY-KBIFTLOXSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(17-6-3-2-4-7-17)27-24(31)23-19-12-18(20-8-5-9-22(30)29(20)23)14-28(15-19)21-13-25-10-11-26-21/h2-4,6-7,10-11,13,16,18-20,23H,5,8-9,12,14-15H2,1H3,(H,27,31)/t16-,18-,19+,20-,23+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171992229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).