[(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

C27H32N4O2 — CID 110140396

IUPAC[(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2[C@H]3CCCC[C@H]4N[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c2c(C)noc2n1
InChIInChI=1S/C27H32N4O2/c1-16-13-19(24-17(2)30-33-25(24)28-16)26(32)31-21-15-27(3)22(11-7-8-12-23(27)31)29-20(21)14-18-9-5-4-6-10-18/h4-6,9-10,13,20-23,29H,7-8,11-12,14-15H2,1-3H3/t20-,21-,22+,23-,27+/m0/s1
InChIKeyIFTDUBMAHYZVOO-XJYXAJQWSA-N
MW444.58 g/mol
LogP4.59
Rot. Bonds3

About [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

[(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 110140396) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID110140396
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2[C@H]3CCCC[C@H]4N[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c2c(C)noc2n1
InChIInChI=1S/C27H32N4O2/c1-16-13-19(24-17(2)30-33-25(24)28-16)26(32)31-21-15-27(3)22(11-7-8-12-23(27)31)29-20(21)14-18-9-5-4-6-10-18/h4-6,9-10,13,20-23,29H,7-8,11-12,14-15H2,1-3H3/t20-,21-,22+,23-,27+/m0/s1
InChIKeyIFTDUBMAHYZVOO-XJYXAJQWSA-N
XLogP4.59
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (CID 110140396) is [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2[C@H]3CCCC[C@H]4N[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c2c(C)noc2n1.
What is the InChIKey of [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is IFTDUBMAHYZVOO-XJYXAJQWSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-16-13-19(24-17(2)30-33-25(24)28-16)26(32)31-21-15-27(3)22(11-7-8-12-23(27)31)29-20(21)14-18-9-5-4-6-10-18/h4-6,9-10,13,20-23,29H,7-8,11-12,14-15H2,1-3H3/t20-,21-,22+,23-,27+/m0/s1.
What are the key properties of [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
[(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 444.58 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 110140396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).