(2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one

C23H26N4O3 — CID 98062847

IUPAC(2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one
SMILESCC[C@@H](Oc1cccc(OC)c1)C(=O)N1[C@@H]2CC[C@@H]1c1cnc3cc(C)nn3c1C2
InChIInChI=1S/C23H26N4O3/c1-4-21(30-17-7-5-6-16(12-17)29-3)23(28)26-15-8-9-19(26)18-13-24-22-10-14(2)25-27(22)20(18)11-15/h5-7,10,12-13,15,19,21H,4,8-9,11H2,1-3H3/t15-,19-,21-/m1/s1
InChIKeyXWQXYHPONSFDKI-QFIXIFRTSA-N
MW406.49 g/mol
LogP3.49
Rot. Bonds5

About (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one

(2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one (PubChem CID 98062847) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one
PubChem CID98062847
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one
SMILESCC[C@@H](Oc1cccc(OC)c1)C(=O)N1[C@@H]2CC[C@@H]1c1cnc3cc(C)nn3c1C2
InChIInChI=1S/C23H26N4O3/c1-4-21(30-17-7-5-6-16(12-17)29-3)23(28)26-15-8-9-19(26)18-13-24-22-10-14(2)25-27(22)20(18)11-15/h5-7,10,12-13,15,19,21H,4,8-9,11H2,1-3H3/t15-,19-,21-/m1/s1
InChIKeyXWQXYHPONSFDKI-QFIXIFRTSA-N
XLogP3.49
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one with MolForge

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Related Compounds

(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
CID 51595613
4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide
CID 98131841
[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-pyridin-4-ylmethanone
CID 98062373
1-[(2R)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 98062437
3-(furan-2-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)propan-1-one
CID 110215073
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
CID 98062399
(2,4-dimethyl-1,3-thiazol-5-yl)-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)methanone
CID 110215070
2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone
CID 110215064
2-(dimethylamino)-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone
CID 98136567
N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide
CID 98062842
15-benzyl-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 46960262
4-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 46960822

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
The IUPAC name of (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one (CID 98062847) is (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
The canonical SMILES for (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one is CC[C@@H](Oc1cccc(OC)c1)C(=O)N1[C@@H]2CC[C@@H]1c1cnc3cc(C)nn3c1C2.
What is the InChIKey of (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
The InChIKey is XWQXYHPONSFDKI-QFIXIFRTSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-21(30-17-7-5-6-16(12-17)29-3)23(28)26-15-8-9-19(26)18-13-24-22-10-14(2)25-27(22)20(18)11-15/h5-7,10,12-13,15,19,21H,4,8-9,11H2,1-3H3/t15-,19-,21-/m1/s1.
What are the key properties of (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
(2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one has a molecular weight of 406.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one is sourced from PubChem (CID 98062847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).