1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea

C28H28N4O3 — CID 57162427

IUPAC1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(C(N)=O)c2ccc3c(c2)CN(Cc2ccccc2)C3)[C@@H]1O
InChIInChI=1S/C28H28N4O3/c1-28(2)26(33)25(23-12-19(14-29)8-11-24(23)35-28)32(27(30)34)22-10-9-20-16-31(17-21(20)13-22)15-18-6-4-3-5-7-18/h3-13,25-26,33H,15-17H2,1-2H3,(H2,30,34)/t25-,26-/m0/s1
InChIKeyVCJPPOKNUVOQNU-UIOOFZCWSA-N
MW468.56 g/mol
LogP4.23
Rot. Bonds4

About 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea

1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea (PubChem CID 57162427) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea.

Molecular Properties

Compound Name1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
PubChem CID57162427
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(C(N)=O)c2ccc3c(c2)CN(Cc2ccccc2)C3)[C@@H]1O
InChIInChI=1S/C28H28N4O3/c1-28(2)26(33)25(23-12-19(14-29)8-11-24(23)35-28)32(27(30)34)22-10-9-20-16-31(17-21(20)13-22)15-18-6-4-3-5-7-18/h3-13,25-26,33H,15-17H2,1-2H3,(H2,30,34)/t25-,26-/m0/s1
InChIKeyVCJPPOKNUVOQNU-UIOOFZCWSA-N
XLogP4.23
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
The IUPAC name of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea (CID 57162427) is 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea.
What is the SMILES notation for 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
The canonical SMILES for 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea is CC1(C)Oc2ccc(C#N)cc2[C@H](N(C(N)=O)c2ccc3c(c2)CN(Cc2ccccc2)C3)[C@@H]1O.
What is the InChIKey of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
The InChIKey is VCJPPOKNUVOQNU-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-28(2)26(33)25(23-12-19(14-29)8-11-24(23)35-28)32(27(30)34)22-10-9-20-16-31(17-21(20)13-22)15-18-6-4-3-5-7-18/h3-13,25-26,33H,15-17H2,1-2H3,(H2,30,34)/t25-,26-/m0/s1.
What are the key properties of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea has a molecular weight of 468.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea is sourced from PubChem (CID 57162427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).