2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C27H33ClN2O6S — CID 134407151

IUPAC2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCOC[C@H]1Cn2c(C)cc3c(-c4ccc(Cl)cc4OC(C)(C)C)c(CC(=O)O)c(C)c(c32)N1S(C)(=O)=O
InChIInChI=1S/C27H33ClN2O6S/c1-15-10-21-24(19-9-8-17(28)11-22(19)36-27(3,4)5)20(12-23(31)32)16(2)25-26(21)29(15)13-18(14-35-6)30(25)37(7,33)34/h8-11,18H,12-14H2,1-7H3,(H,31,32)/t18-/m1/s1
InChIKeyIXNXZMNSTCYPQN-GOSISDBHSA-N
MW549.09 g/mol
LogP5.18
Rot. Bonds7

About 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407151) has the molecular formula C27H33ClN2O6S and a molecular weight of 549.09 g/mol. Its IUPAC name is 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407151
Molecular FormulaC27H33ClN2O6S
Molecular Weight549.09 g/mol
Exact Mass548.17
IUPAC Name2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCOC[C@H]1Cn2c(C)cc3c(-c4ccc(Cl)cc4OC(C)(C)C)c(CC(=O)O)c(C)c(c32)N1S(C)(=O)=O
InChIInChI=1S/C27H33ClN2O6S/c1-15-10-21-24(19-9-8-17(28)11-22(19)36-27(3,4)5)20(12-23(31)32)16(2)25-26(21)29(15)13-18(14-35-6)30(25)37(7,33)34/h8-11,18H,12-14H2,1-7H3,(H,31,32)/t18-/m1/s1
InChIKeyIXNXZMNSTCYPQN-GOSISDBHSA-N
XLogP5.18
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407151) is 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.
What is the SMILES notation for 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is COC[C@H]1Cn2c(C)cc3c(-c4ccc(Cl)cc4OC(C)(C)C)c(CC(=O)O)c(C)c(c32)N1S(C)(=O)=O.
What is the InChIKey of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is IXNXZMNSTCYPQN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33ClN2O6S/c1-15-10-21-24(19-9-8-17(28)11-22(19)36-27(3,4)5)20(12-23(31)32)16(2)25-26(21)29(15)13-18(14-35-6)30(25)37(7,33)34/h8-11,18H,12-14H2,1-7H3,(H,31,32)/t18-/m1/s1.
What are the key properties of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 549.09 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).