1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

C33H35N7O5 — CID 164580437

IUPAC1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3[C@@H]4CC[C@H]3COC4)n2)cc1)Nc1ccc2c(c1)C(C1CC1)OC2=O
InChIInChI=1S/C33H35N7O5/c41-30-26-12-7-21(13-27(26)28(45-30)18-1-2-18)35-33(42)34-20-5-3-19(4-6-20)29-36-31(39-22-8-9-23(39)15-43-14-22)38-32(37-29)40-24-10-11-25(40)17-44-16-24/h3-7,12-13,18,22-25,28H,1-2,8-11,14-17H2,(H2,34,35,42)/t22-,23+,24?,25?,28?
InChIKeyHGTBLYBXZKRKIZ-XOGNILETSA-N
MW609.69 g/mol
LogP4.54
Rot. Bonds6

About 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 164580437) has the molecular formula C33H35N7O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID164580437
Molecular FormulaC33H35N7O5
Molecular Weight609.69 g/mol
Exact Mass609.27
IUPAC Name1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3[C@@H]4CC[C@H]3COC4)n2)cc1)Nc1ccc2c(c1)C(C1CC1)OC2=O
InChIInChI=1S/C33H35N7O5/c41-30-26-12-7-21(13-27(26)28(45-30)18-1-2-18)35-33(42)34-20-5-3-19(4-6-20)29-36-31(39-22-8-9-23(39)15-43-14-22)38-32(37-29)40-24-10-11-25(40)17-44-16-24/h3-7,12-13,18,22-25,28H,1-2,8-11,14-17H2,(H2,34,35,42)/t22-,23+,24?,25?,28?
InChIKeyHGTBLYBXZKRKIZ-XOGNILETSA-N
XLogP4.54
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.69
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 46884525
1-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67028974
4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 67029069
1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029045
1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 71539145
1-[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 77248588
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029078
1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029434
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 69051616
N-[2-(methylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 67029387
1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029062
1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea
CID 67029167

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 164580437) is 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3[C@@H]4CC[C@H]3COC4)n2)cc1)Nc1ccc2c(c1)C(C1CC1)OC2=O.
What is the InChIKey of 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is HGTBLYBXZKRKIZ-XOGNILETSA-N. The full InChI is InChI=1S/C33H35N7O5/c41-30-26-12-7-21(13-27(26)28(45-30)18-1-2-18)35-33(42)34-20-5-3-19(4-6-20)29-36-31(39-22-8-9-23(39)15-43-14-22)38-32(37-29)40-24-10-11-25(40)17-44-16-24/h3-7,12-13,18,22-25,28H,1-2,8-11,14-17H2,(H2,34,35,42)/t22-,23+,24?,25?,28?.
What are the key properties of 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 609.69 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 164580437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).