4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide

C23H26N4O4 — CID 171830345

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide
SMILESCc1cc(C(=O)NCc2ncco2)cc2c1-c1nn(C[C@H]3COCCO3)cc1CCC2
InChIInChI=1S/C23H26N4O4/c1-15-9-18(23(28)25-11-20-24-5-6-31-20)10-16-3-2-4-17-12-27(26-22(17)21(15)16)13-19-14-29-7-8-30-19/h5-6,9-10,12,19H,2-4,7-8,11,13-14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyFTDWAVAEZYXIAU-IBGZPJMESA-N
MW422.49 g/mol
LogP2.68
Rot. Bonds5

About 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide

4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide (PubChem CID 171830345) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide
PubChem CID171830345
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide
SMILESCc1cc(C(=O)NCc2ncco2)cc2c1-c1nn(C[C@H]3COCCO3)cc1CCC2
InChIInChI=1S/C23H26N4O4/c1-15-9-18(23(28)25-11-20-24-5-6-31-20)10-16-3-2-4-17-12-27(26-22(17)21(15)16)13-19-14-29-7-8-30-19/h5-6,9-10,12,19H,2-4,7-8,11,13-14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyFTDWAVAEZYXIAU-IBGZPJMESA-N
XLogP2.68
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide (CID 171830345) is 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide is Cc1cc(C(=O)NCc2ncco2)cc2c1-c1nn(C[C@H]3COCCO3)cc1CCC2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide?
The InChIKey is FTDWAVAEZYXIAU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-9-18(23(28)25-11-20-24-5-6-31-20)10-16-3-2-4-17-12-27(26-22(17)21(15)16)13-19-14-29-7-8-30-19/h5-6,9-10,12,19H,2-4,7-8,11,13-14H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide?
4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide is sourced from PubChem (CID 171830345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).