3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C26H27N7O3 — CID 71681108

IUPAC3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C26H27N7O3/c1-4-19-10-18(7-8-35-19)33-23-20-9-16(17-13-30-32(3)14-17)12-29-25(20)36-24(23)22(31-26(33)34)15-5-6-21(27-2)28-11-15/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1
InChIKeyXNQLEUZDIJTWDV-OALUTQOASA-N
MW485.55 g/mol
LogP4.17
Rot. Bonds5

About 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 71681108) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID71681108
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C26H27N7O3/c1-4-19-10-18(7-8-35-19)33-23-20-9-16(17-13-30-32(3)14-17)12-29-25(20)36-24(23)22(31-26(33)34)15-5-6-21(27-2)28-11-15/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1
InChIKeyXNQLEUZDIJTWDV-OALUTQOASA-N
XLogP4.17
TPSA112.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-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-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 71681108) is 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is CC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)CCO1.
What is the InChIKey of 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is XNQLEUZDIJTWDV-OALUTQOASA-N. The full InChI is InChI=1S/C26H27N7O3/c1-4-19-10-18(7-8-35-19)33-23-20-9-16(17-13-30-32(3)14-17)12-29-25(20)36-24(23)22(31-26(33)34)15-5-6-21(27-2)28-11-15/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
3-[(2S,4S)-2-ethyloxan-4-yl]-6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 485.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 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-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 71681108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).