(2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

C31H26Cl2N4O2 — CID 2405572

IUPAC(2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCOc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OCc1ccccc1
InChIInChI=1S/C31H26Cl2N4O2/c1-19-9-12-24(13-10-19)37-31-28(20(2)35-37)29(36-17-23(32)16-25(33)30(36)34-31)22-11-14-26(27(15-22)38-3)39-18-21-7-5-4-6-8-21/h4-17,29H,18H2,1-3H3/t29-/m0/s1
InChIKeyIFFHXXVNFZITMK-LJAQVGFWSA-N
MW557.48 g/mol
LogP7.73
Rot. Bonds6

About (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

(2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 2405572) has the molecular formula C31H26Cl2N4O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name(2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID2405572
Molecular FormulaC31H26Cl2N4O2
Molecular Weight557.48 g/mol
Exact Mass556.14
IUPAC Name(2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCOc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OCc1ccccc1
InChIInChI=1S/C31H26Cl2N4O2/c1-19-9-12-24(13-10-19)37-31-28(20(2)35-37)29(36-17-23(32)16-25(33)30(36)34-31)22-11-14-26(27(15-22)38-3)39-18-21-7-5-4-6-8-21/h4-17,29H,18H2,1-3H3/t29-/m0/s1
InChIKeyIFFHXXVNFZITMK-LJAQVGFWSA-N
XLogP7.73
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 2405572) is (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.
What is the SMILES notation for (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is COc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is IFFHXXVNFZITMK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H26Cl2N4O2/c1-19-9-12-24(13-10-19)37-31-28(20(2)35-37)29(36-17-23(32)16-25(33)30(36)34-31)22-11-14-26(27(15-22)38-3)39-18-21-7-5-4-6-8-21/h4-17,29H,18H2,1-3H3/t29-/m0/s1.
What are the key properties of (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
(2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 557.48 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10,12-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 2405572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).