(1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H26N4O3 — CID 154816997

IUPAC(1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOCCn1ccnc1CN1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C21H26N4O3/c1-27-12-11-23-10-8-22-19(23)15-24-9-7-21-18(24)13-20(26)25(21)14-17(28-21)16-5-3-2-4-6-16/h2-6,8,10,17-18H,7,9,11-15H2,1H3/t17-,18-,21+/m1/s1
InChIKeyIVHMTHCBLQHAIG-OPYAIIAOSA-N
MW382.46 g/mol
LogP1.80
Rot. Bonds6

About (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816997) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816997
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOCCn1ccnc1CN1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C21H26N4O3/c1-27-12-11-23-10-8-22-19(23)15-24-9-7-21-18(24)13-20(26)25(21)14-17(28-21)16-5-3-2-4-6-16/h2-6,8,10,17-18H,7,9,11-15H2,1H3/t17-,18-,21+/m1/s1
InChIKeyIVHMTHCBLQHAIG-OPYAIIAOSA-N
XLogP1.80
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816997) is (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COCCn1ccnc1CN1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is IVHMTHCBLQHAIG-OPYAIIAOSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-12-11-23-10-8-22-19(23)15-24-9-7-21-18(24)13-20(26)25(21)14-17(28-21)16-5-3-2-4-6-16/h2-6,8,10,17-18H,7,9,11-15H2,1H3/t17-,18-,21+/m1/s1.
What are the key properties of (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 382.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).