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

C28H38N4O2 — CID 110141028

IUPAC1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C28H38N4O2/c1-18(2)21-16-23(30(5)29-21)27(34)32-24-17-28(4)25(13-9-10-14-26(28)32)31(19(3)33)22(24)15-20-11-7-6-8-12-20/h6-8,11-12,16,18,22,24-26H,9-10,13-15,17H2,1-5H3/t22-,24+,25-,26+,28-/m1/s1
InChIKeyBSOLRJMNQKSAEC-AEIUDCSLSA-N
MW462.64 g/mol
LogP4.55
Rot. Bonds4

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

1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (PubChem CID 110141028) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
PubChem CID110141028
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C28H38N4O2/c1-18(2)21-16-23(30(5)29-21)27(34)32-24-17-28(4)25(13-9-10-14-26(28)32)31(19(3)33)22(24)15-20-11-7-6-8-12-20/h6-8,11-12,16,18,22,24-26H,9-10,13-15,17H2,1-5H3/t22-,24+,25-,26+,28-/m1/s1
InChIKeyBSOLRJMNQKSAEC-AEIUDCSLSA-N
XLogP4.55
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (CID 110141028) is 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)C)nn1C.
What is the InChIKey of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The InChIKey is BSOLRJMNQKSAEC-AEIUDCSLSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-18(2)21-16-23(30(5)29-21)27(34)32-24-17-28(4)25(13-9-10-14-26(28)32)31(19(3)33)22(24)15-20-11-7-6-8-12-20/h6-8,11-12,16,18,22,24-26H,9-10,13-15,17H2,1-5H3/t22-,24+,25-,26+,28-/m1/s1.
What are the key properties of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone has a molecular weight of 462.64 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is sourced from PubChem (CID 110141028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).