1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

C23H19N5O3 — CID 7640666

IUPAC1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1
InChIInChI=1S/C23H19N5O3/c1-13(29)18-14(2)31-23-20(19(18)15-6-8-17(30-3)9-7-15)22-26-21(27-28(22)12-25-23)16-5-4-10-24-11-16/h4-12,19H,1-3H3/t19-/m1/s1
InChIKeyXQDYPJUWTCTFOF-LJQANCHMSA-N
MW413.44 g/mol
LogP3.58
Rot. Bonds4

About 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (PubChem CID 7640666) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
PubChem CID7640666
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1
InChIInChI=1S/C23H19N5O3/c1-13(29)18-14(2)31-23-20(19(18)15-6-8-17(30-3)9-7-15)22-26-21(27-28(22)12-25-23)16-5-4-10-24-11-16/h4-12,19H,1-3H3/t19-/m1/s1
InChIKeyXQDYPJUWTCTFOF-LJQANCHMSA-N
XLogP3.58
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The IUPAC name of 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (CID 7640666) is 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.
What is the SMILES notation for 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The canonical SMILES for 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1.
What is the InChIKey of 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The InChIKey is XQDYPJUWTCTFOF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-13(29)18-14(2)31-23-20(19(18)15-6-8-17(30-3)9-7-15)22-26-21(27-28(22)12-25-23)16-5-4-10-24-11-16/h4-12,19H,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone has a molecular weight of 413.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is sourced from PubChem (CID 7640666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).