1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea

C49H59F3N2O5 — CID 3366426

IUPAC1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C49H59F3N2O5/c1-31-6-5-18-46(2)43(41-16-10-32(23-39(55)13-9-31)24-42(41)44(56)36-7-4-8-37(25-36)49(50,51)52)17-19-48(46,58)30-54(45(57)53-38-11-14-40(59-3)15-12-38)29-47-26-33-20-34(27-47)22-35(21-33)28-47/h4,6-8,10-12,14-16,24-25,33-35,39,43,55,58H,5,9,13,17-23,26-30H2,1-3H3,(H,53,57)
InChIKeyJBQOJDVIVPRANY-UHFFFAOYSA-N
MW813.01 g/mol
LogP10.73
Rot. Bonds8

About 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea

1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 3366426) has the molecular formula C49H59F3N2O5 and a molecular weight of 813.01 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID3366426
Molecular FormulaC49H59F3N2O5
Molecular Weight813.01 g/mol
Exact Mass812.44
IUPAC Name1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C49H59F3N2O5/c1-31-6-5-18-46(2)43(41-16-10-32(23-39(55)13-9-31)24-42(41)44(56)36-7-4-8-37(25-36)49(50,51)52)17-19-48(46,58)30-54(45(57)53-38-11-14-40(59-3)15-12-38)29-47-26-33-20-34(27-47)22-35(21-33)28-47/h4,6-8,10-12,14-16,24-25,33-35,39,43,55,58H,5,9,13,17-23,26-30H2,1-3H3,(H,53,57)
InChIKeyJBQOJDVIVPRANY-UHFFFAOYSA-N
XLogP10.73
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54638079
1-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54638080
1-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54638081
1-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54638082
1-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 56835209
1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 56835486
1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 56835535
3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid
CID 11952212
1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-methoxyphenyl)urea
CID 50898676
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-(4-methoxyphenyl)benzamide
CID 53345489
(2R)-3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid
CID 57586901
methyl 1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 68426648

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea (CID 3366426) is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1.
What is the InChIKey of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is JBQOJDVIVPRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59F3N2O5/c1-31-6-5-18-46(2)43(41-16-10-32(23-39(55)13-9-31)24-42(41)44(56)36-7-4-8-37(25-36)49(50,51)52)17-19-48(46,58)30-54(45(57)53-38-11-14-40(59-3)15-12-38)29-47-26-33-20-34(27-47)22-35(21-33)28-47/h4,6-8,10-12,14-16,24-25,33-35,39,43,55,58H,5,9,13,17-23,26-30H2,1-3H3,(H,53,57).
What are the key properties of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 813.01 g/mol, XLogP of 10.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 3366426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).