3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

C24H25N7O3 — CID 71681741

IUPAC3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C24H25N7O3/c1-4-17-7-16(5-6-33-17)31-22-18-8-19(14-9-26-29(2)12-14)25-11-20(18)34-23(22)21(28-24(31)32)15-10-27-30(3)13-15/h8-13,16-17H,4-7H2,1-3H3/t16-,17-/m0/s1
InChIKeyHLMCQIOABIQLTH-IRXDYDNUSA-N
MW459.51 g/mol
LogP3.47
Rot. Bonds4

About 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (PubChem CID 71681741) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.

Molecular Properties

Compound Name3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
PubChem CID71681741
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C24H25N7O3/c1-4-17-7-16(5-6-33-17)31-22-18-8-19(14-9-26-29(2)12-14)25-11-20(18)34-23(22)21(28-24(31)32)15-10-27-30(3)13-15/h8-13,16-17H,4-7H2,1-3H3/t16-,17-/m0/s1
InChIKeyHLMCQIOABIQLTH-IRXDYDNUSA-N
XLogP3.47
TPSA105.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The IUPAC name of 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (CID 71681741) is 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.
What is the SMILES notation for 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The canonical SMILES for 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)CCO1.
What is the InChIKey of 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The InChIKey is HLMCQIOABIQLTH-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-4-17-7-16(5-6-33-17)31-22-18-8-19(14-9-26-29(2)12-14)25-11-20(18)34-23(22)21(28-24(31)32)15-10-27-30(3)13-15/h8-13,16-17H,4-7H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one has a molecular weight of 459.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is sourced from PubChem (CID 71681741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).