1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea

C27H37N3O6S — CID 175096995

IUPAC1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
SMILESCOc1ccc2c(c1)C(O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(O)C2(C)C
InChIInChI=1S/C27H37N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19,24-25,31-32H,4-8,15-16H2,1-3H3,(H2,28,29,33)
InChIKeyHDRXZJZPPSFHJT-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.16
Rot. Bonds7

About 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea

1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea (PubChem CID 175096995) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
PubChem CID175096995
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
SMILESCOc1ccc2c(c1)C(O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(O)C2(C)C
InChIInChI=1S/C27H37N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19,24-25,31-32H,4-8,15-16H2,1-3H3,(H2,28,29,33)
InChIKeyHDRXZJZPPSFHJT-UHFFFAOYSA-N
XLogP3.16
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea?
The IUPAC name of 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea (CID 175096995) is 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea?
The canonical SMILES for 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea is COc1ccc2c(c1)C(O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(O)C2(C)C.
What is the InChIKey of 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea?
The InChIKey is HDRXZJZPPSFHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19,24-25,31-32H,4-8,15-16H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea?
1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea has a molecular weight of 531.68 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea is sourced from PubChem (CID 175096995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).