(1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C15H17N5O3 — CID 154815902

IUPAC(1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCn1ccn2ncc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)c12
InChIInChI=1S/C15H17N5O3/c1-17-4-5-20-13(17)10(9-16-20)14(22)18-3-2-15-11(18)8-12(21)19(15)6-7-23-15/h4-5,9,11H,2-3,6-8H2,1H3/t11-,15+/m1/s1
InChIKeyJIJZUWROJYYJLR-ABAIWWIYSA-N
MW315.33 g/mol
LogP-0.15
Rot. Bonds1

About (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154815902) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154815902
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCn1ccn2ncc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)c12
InChIInChI=1S/C15H17N5O3/c1-17-4-5-20-13(17)10(9-16-20)14(22)18-3-2-15-11(18)8-12(21)19(15)6-7-23-15/h4-5,9,11H,2-3,6-8H2,1H3/t11-,15+/m1/s1
InChIKeyJIJZUWROJYYJLR-ABAIWWIYSA-N
XLogP-0.15
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154815902) is (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cn1ccn2ncc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)c12.
What is the InChIKey of (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is JIJZUWROJYYJLR-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-17-4-5-20-13(17)10(9-16-20)14(22)18-3-2-15-11(18)8-12(21)19(15)6-7-23-15/h4-5,9,11H,2-3,6-8H2,1H3/t11-,15+/m1/s1.
What are the key properties of (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 315.33 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154815902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).