N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid

C22H28N4O5 — CID 171338650

IUPACN-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid
SMILESCc1cnc(C(=O)NC[C@H]2[C@H]3CN(C(=O)C4CC=CC4)C[C@]34CC[C@H]2O4)cn1.O=CO
InChIInChI=1S/C21H26N4O3.CH2O2/c1-13-8-23-17(10-22-13)19(26)24-9-15-16-11-25(20(27)14-4-2-3-5-14)12-21(16)7-6-18(15)28-21;2-1-3/h2-3,8,10,14-16,18H,4-7,9,11-12H2,1H3,(H,24,26);1H,(H,2,3)/t15-,16+,18+,21+;/m0./s1
InChIKeyNCQZBECVXXZART-ZUEGREAGSA-N
MW428.49 g/mol
LogP1.19
Rot. Bonds4

About N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid

N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid (PubChem CID 171338650) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid
PubChem CID171338650
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid
SMILESCc1cnc(C(=O)NC[C@H]2[C@H]3CN(C(=O)C4CC=CC4)C[C@]34CC[C@H]2O4)cn1.O=CO
InChIInChI=1S/C21H26N4O3.CH2O2/c1-13-8-23-17(10-22-13)19(26)24-9-15-16-11-25(20(27)14-4-2-3-5-14)12-21(16)7-6-18(15)28-21;2-1-3/h2-3,8,10,14-16,18H,4-7,9,11-12H2,1H3,(H,24,26);1H,(H,2,3)/t15-,16+,18+,21+;/m0./s1
InChIKeyNCQZBECVXXZART-ZUEGREAGSA-N
XLogP1.19
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazine-2-carboxamide
CID 155492884
N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 155502004
formic acid;N-[[(1S,5S,6R,7R)-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 155938802
N-[[(1S,5S,6R,7R)-3-(2-ethylbutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 155502595
N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 171150651
formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate
CID 171317280
formic acid;N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
CID 171322063
N-[[(1S,5S,6R,7R)-3-(1-methylcyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(4-methylphenyl)acetamide
CID 155510144
N-[[(1S,5S,6R,7R)-3-(cyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-indole-2-carboxamide
CID 155508889
6-methyl-N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155500538
(1S,5S,6R,7R)-N-tert-butyl-6-[[(3-methylfuran-2-carbonyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 155502991
6-methyl-N-[[(1S,5S,6R,7R)-3-(4-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155912819

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid (CID 171338650) is N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid is Cc1cnc(C(=O)NC[C@H]2[C@H]3CN(C(=O)C4CC=CC4)C[C@]34CC[C@H]2O4)cn1.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid?
The InChIKey is NCQZBECVXXZART-ZUEGREAGSA-N. The full InChI is InChI=1S/C21H26N4O3.CH2O2/c1-13-8-23-17(10-22-13)19(26)24-9-15-16-11-25(20(27)14-4-2-3-5-14)12-21(16)7-6-18(15)28-21;2-1-3/h2-3,8,10,14-16,18H,4-7,9,11-12H2,1H3,(H,24,26);1H,(H,2,3)/t15-,16+,18+,21+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid?
N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid has a molecular weight of 428.49 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid is sourced from PubChem (CID 171338650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).