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

C35H44N8O2 — CID 67028974

IUPAC1-[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
SMILESC[C@@H]1CC[C@H](C)N1c1nc(-c2ccc(NC(=O)Nc3ccc(C45CCN(CC4)CC5)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C35H44N8O2/c1-23-3-4-24(2)42(23)32-38-31(39-33(40-32)43-29-13-14-30(43)22-45-21-29)25-5-9-27(10-6-25)36-34(44)37-28-11-7-26(8-12-28)35-15-18-41(19-16-35)20-17-35/h5-12,23-24,29-30H,3-4,13-22H2,1-2H3,(H2,36,37,44)/t23-,24+,29?,30?
InChIKeyJYZNCQSCBDRTQT-FEUHWDRCSA-N
MW608.79 g/mol
LogP5.66
Rot. Bonds6

About 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

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 (PubChem CID 67028974) has the molecular formula C35H44N8O2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67028974
Molecular FormulaC35H44N8O2
Molecular Weight608.79 g/mol
Exact Mass608.36
IUPAC Name1-[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
SMILESC[C@@H]1CC[C@H](C)N1c1nc(-c2ccc(NC(=O)Nc3ccc(C45CCN(CC4)CC5)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C35H44N8O2/c1-23-3-4-24(2)42(23)32-38-31(39-33(40-32)43-29-13-14-30(43)22-45-21-29)25-5-9-27(10-6-25)36-34(44)37-28-11-7-26(8-12-28)35-15-18-41(19-16-35)20-17-35/h5-12,23-24,29-30H,3-4,13-22H2,1-2H3,(H2,36,37,44)/t23-,24+,29?,30?
InChIKeyJYZNCQSCBDRTQT-FEUHWDRCSA-N
XLogP5.66
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CC[C@H](C)N1c1nc(-c2ccc(NC(=O)Nc3ccc(C45CCN(CC4)CC5)cc3)cc2)nc(N2C3CCC2COC3)n1.
What is the InChIKey of 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?
The InChIKey is JYZNCQSCBDRTQT-FEUHWDRCSA-N. The full InChI is InChI=1S/C35H44N8O2/c1-23-3-4-24(2)42(23)32-38-31(39-33(40-32)43-29-13-14-30(43)22-45-21-29)25-5-9-27(10-6-25)36-34(44)37-28-11-7-26(8-12-28)35-15-18-41(19-16-35)20-17-35/h5-12,23-24,29-30H,3-4,13-22H2,1-2H3,(H2,36,37,44)/t23-,24+,29?,30?.
What are the key properties of 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?
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 has a molecular weight of 608.79 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67028974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).