N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide

C23H34N4O2 — CID 135118546

IUPACN-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCC1=C(CN2C[C@@H]3[C@H](CNC(=O)c4cn[nH]c4)[C@H]4CC[C@]3(C2)O4)C(C)(C)CCC1
InChIInChI=1S/C23H34N4O2/c1-15-5-4-7-22(2,3)18(15)12-27-13-19-17(20-6-8-23(19,14-27)29-20)11-24-21(28)16-9-25-26-10-16/h9-10,17,19-20H,4-8,11-14H2,1-3H3,(H,24,28)(H,25,26)/t17-,19+,20+,23+/m0/s1
InChIKeyRDNAKQRODSQAFB-JEBQKTDQSA-N
MW398.55 g/mol
LogP3.15
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide

N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 135118546) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID135118546
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCC1=C(CN2C[C@@H]3[C@H](CNC(=O)c4cn[nH]c4)[C@H]4CC[C@]3(C2)O4)C(C)(C)CCC1
InChIInChI=1S/C23H34N4O2/c1-15-5-4-7-22(2,3)18(15)12-27-13-19-17(20-6-8-23(19,14-27)29-20)11-24-21(28)16-9-25-26-10-16/h9-10,17,19-20H,4-8,11-14H2,1-3H3,(H,24,28)(H,25,26)/t17-,19+,20+,23+/m0/s1
InChIKeyRDNAKQRODSQAFB-JEBQKTDQSA-N
XLogP3.15
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide with MolForge

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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
1-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]imidazole-4-carboxamide
CID 155509544
5-methyl-N-[[(1S,5S,6R,7R)-3-[(5-methylfuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-imidazole-4-carboxamide
CID 155495134
2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 155499516
5-methyl-N-[[(1S,5S,6R,7R)-3-[(5-propylfuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 155508389
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methoxybenzamide
CID 155509236
N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155494774
formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 171330793
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
N-[[(1S,5S,6R,7R)-3-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methoxy-4-methylbenzamide
CID 155508708
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide (CID 135118546) is N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide is CC1=C(CN2C[C@@H]3[C@H](CNC(=O)c4cn[nH]c4)[C@H]4CC[C@]3(C2)O4)C(C)(C)CCC1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is RDNAKQRODSQAFB-JEBQKTDQSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-15-5-4-7-22(2,3)18(15)12-27-13-19-17(20-6-8-23(19,14-27)29-20)11-24-21(28)16-9-25-26-10-16/h9-10,17,19-20H,4-8,11-14H2,1-3H3,(H,24,28)(H,25,26)/t17-,19+,20+,23+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide?
N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 135118546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).