[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

C26H36N4O — CID 110141020

IUPAC[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2[C@H]3CCCC[C@H]4N[C@H](Cc5ccccc5)[C@@H]2C[C@@]34C)n(C)n1
InChIInChI=1S/C26H36N4O/c1-17(2)19-15-21(29(4)28-19)25(31)30-22-16-26(3)23(12-8-9-13-24(26)30)27-20(22)14-18-10-6-5-7-11-18/h5-7,10-11,15,17,20,22-24,27H,8-9,12-14,16H2,1-4H3/t20-,22+,23-,24+,26-/m1/s1
InChIKeyIZNIPCFUFGPOPO-RNEGGKCOSA-N
MW420.60 g/mol
LogP4.29
Rot. Bonds4

About [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 110141020) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID110141020
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2[C@H]3CCCC[C@H]4N[C@H](Cc5ccccc5)[C@@H]2C[C@@]34C)n(C)n1
InChIInChI=1S/C26H36N4O/c1-17(2)19-15-21(29(4)28-19)25(31)30-22-16-26(3)23(12-8-9-13-24(26)30)27-20(22)14-18-10-6-5-7-11-18/h5-7,10-11,15,17,20,22-24,27H,8-9,12-14,16H2,1-4H3/t20-,22+,23-,24+,26-/m1/s1
InChIKeyIZNIPCFUFGPOPO-RNEGGKCOSA-N
XLogP4.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 110141020) is [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is CC(C)c1cc(C(=O)N2[C@H]3CCCC[C@H]4N[C@H](Cc5ccccc5)[C@@H]2C[C@@]34C)n(C)n1.
What is the InChIKey of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is IZNIPCFUFGPOPO-RNEGGKCOSA-N. The full InChI is InChI=1S/C26H36N4O/c1-17(2)19-15-21(29(4)28-19)25(31)30-22-16-26(3)23(12-8-9-13-24(26)30)27-20(22)14-18-10-6-5-7-11-18/h5-7,10-11,15,17,20,22-24,27H,8-9,12-14,16H2,1-4H3/t20-,22+,23-,24+,26-/m1/s1.
What are the key properties of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 420.60 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 110141020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).