(2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene

C26H32N2O2 — CID 15840824

IUPAC(2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene
SMILESCOc1ccc(C[C@@H]2N[C@@H]3CCCCC[C@H]3c3c2[nH]c2ccc(C)cc32)cc1OC
InChIInChI=1S/C26H32N2O2/c1-16-9-11-21-19(13-16)25-18-7-5-4-6-8-20(18)27-22(26(25)28-21)14-17-10-12-23(29-2)24(15-17)30-3/h9-13,15,18,20,22,27-28H,4-8,14H2,1-3H3/t18-,20-,22+/m1/s1
InChIKeyGNKCUDPPWLHUCI-UZKOGDIHSA-N
MW404.55 g/mol
LogP5.80
Rot. Bonds4

About (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene

(2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene (PubChem CID 15840824) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene.

Molecular Properties

Compound Name(2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene
PubChem CID15840824
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene
SMILESCOc1ccc(C[C@@H]2N[C@@H]3CCCCC[C@H]3c3c2[nH]c2ccc(C)cc32)cc1OC
InChIInChI=1S/C26H32N2O2/c1-16-9-11-21-19(13-16)25-18-7-5-4-6-8-20(18)27-22(26(25)28-21)14-17-10-12-23(29-2)24(15-17)30-3/h9-13,15,18,20,22,27-28H,4-8,14H2,1-3H3/t18-,20-,22+/m1/s1
InChIKeyGNKCUDPPWLHUCI-UZKOGDIHSA-N
XLogP5.80
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene?
The IUPAC name of (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene (CID 15840824) is (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene.
What is the SMILES notation for (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene?
The canonical SMILES for (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene is COc1ccc(C[C@@H]2N[C@@H]3CCCCC[C@H]3c3c2[nH]c2ccc(C)cc32)cc1OC.
What is the InChIKey of (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene?
The InChIKey is GNKCUDPPWLHUCI-UZKOGDIHSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-16-9-11-21-19(13-16)25-18-7-5-4-6-8-20(18)27-22(26(25)28-21)14-17-10-12-23(29-2)24(15-17)30-3/h9-13,15,18,20,22,27-28H,4-8,14H2,1-3H3/t18-,20-,22+/m1/s1.
What are the key properties of (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene?
(2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene has a molecular weight of 404.55 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene is sourced from PubChem (CID 15840824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).