(2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C18H27N3O2 — CID 123550521

IUPAC(2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCC2CCOCC2)c2c1[C@@H]1C[C@@H]1C2
InChIInChI=1S/C18H27N3O2/c1-18(2,3)21-16-13-8-12(13)9-14(16)15(20-21)17(22)19-10-11-4-6-23-7-5-11/h11-13H,4-10H2,1-3H3,(H,19,22)/t12-,13-/m1/s1
InChIKeyTUBFGXKNQOVALX-CHWSQXEVSA-N
MW317.43 g/mol
LogP2.45
Rot. Bonds3

About (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123550521) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123550521
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCC2CCOCC2)c2c1[C@@H]1C[C@@H]1C2
InChIInChI=1S/C18H27N3O2/c1-18(2,3)21-16-13-8-12(13)9-14(16)15(20-21)17(22)19-10-11-4-6-23-7-5-11/h11-13H,4-10H2,1-3H3,(H,19,22)/t12-,13-/m1/s1
InChIKeyTUBFGXKNQOVALX-CHWSQXEVSA-N
XLogP2.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123550521) is (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(C)n1nc(C(=O)NCC2CCOCC2)c2c1[C@@H]1C[C@@H]1C2.
What is the InChIKey of (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is TUBFGXKNQOVALX-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)21-16-13-8-12(13)9-14(16)15(20-21)17(22)19-10-11-4-6-23-7-5-11/h11-13H,4-10H2,1-3H3,(H,19,22)/t12-,13-/m1/s1.
What are the key properties of (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-tert-butyl-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123550521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).