N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide

C53H76ClN11O3S — CID 171070858

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide
SMILESCC1SC2C(C(c3ccc(N4[C@@H]5CC[C@H]4CC(NC4NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN4)C5)cc3)=NC(CC3NC(C4CCCC4)CO3)C3NNC(C)N32)C1C
InChIInChI=1S/C53H76ClN11O3S/c1-28-29(2)69-48-44(28)45(60-41(46-63-62-30(3)64(46)48)23-43-59-42(27-67-43)31-10-8-9-11-31)32-12-15-36(16-13-32)65-37-17-18-38(65)21-35(20-37)58-51-56-25-34(26-57-51)47(66)61-49-52(4,5)50(53(49,6)7)68-39-19-14-33(24-55)40(54)22-39/h12-16,19,22,28-31,34-35,37-38,41-44,46,48-51,56-59,62-63H,8-11,17-18,20-21,23,25-27H2,1-7H3,(H,61,66)/t28?,29?,30?,34?,35?,37-,38+,41?,42?,43?,44?,46?,48?,49?,50?,51?
InChIKeyDSEGBNQMBBXSNK-GTCJARHCSA-N
MW982.78 g/mol
LogP6.25
Rot. Bonds11

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 171070858) has the molecular formula C53H76ClN11O3S and a molecular weight of 982.78 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide
PubChem CID171070858
Molecular FormulaC53H76ClN11O3S
Molecular Weight982.78 g/mol
Exact Mass981.55
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide
SMILESCC1SC2C(C(c3ccc(N4[C@@H]5CC[C@H]4CC(NC4NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN4)C5)cc3)=NC(CC3NC(C4CCCC4)CO3)C3NNC(C)N32)C1C
InChIInChI=1S/C53H76ClN11O3S/c1-28-29(2)69-48-44(28)45(60-41(46-63-62-30(3)64(46)48)23-43-59-42(27-67-43)31-10-8-9-11-31)32-12-15-36(16-13-32)65-37-17-18-38(65)21-35(20-37)58-51-56-25-34(26-57-51)47(66)61-49-52(4,5)50(53(49,6)7)68-39-19-14-33(24-55)40(54)22-39/h12-16,19,22,28-31,34-35,37-38,41-44,46,48-51,56-59,62-63H,8-11,17-18,20-21,23,25-27H2,1-7H3,(H,61,66)/t28?,29?,30?,34?,35?,37-,38+,41?,42?,43?,44?,46?,48?,49?,50?,51?
InChIKeyDSEGBNQMBBXSNK-GTCJARHCSA-N
XLogP6.25
TPSA162.37 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.78
LogP ≤ 56.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide (CID 171070858) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide is CC1SC2C(C(c3ccc(N4[C@@H]5CC[C@H]4CC(NC4NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN4)C5)cc3)=NC(CC3NC(C4CCCC4)CO3)C3NNC(C)N32)C1C.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is DSEGBNQMBBXSNK-GTCJARHCSA-N. The full InChI is InChI=1S/C53H76ClN11O3S/c1-28-29(2)69-48-44(28)45(60-41(46-63-62-30(3)64(46)48)23-43-59-42(27-67-43)31-10-8-9-11-31)32-12-15-36(16-13-32)65-37-17-18-38(65)21-35(20-37)58-51-56-25-34(26-57-51)47(66)61-49-52(4,5)50(53(49,6)7)68-39-19-14-33(24-55)40(54)22-39/h12-16,19,22,28-31,34-35,37-38,41-44,46,48-51,56-59,62-63H,8-11,17-18,20-21,23,25-27H2,1-7H3,(H,61,66)/t28?,29?,30?,34?,35?,37-,38+,41?,42?,43?,44?,46?,48?,49?,50?,51?.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 982.78 g/mol, XLogP of 6.25, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[[(1S,5R)-8-[4-[9-[(4-cyclopentyl-1,3-oxazolidin-2-yl)methyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171070858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).