N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide

C49H69ClN10O5S — CID 171070901

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide
SMILESCC1SC2C(C(c3ccc(O[C@H]4CO[C@@]5(CCCN(C6NCC(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)CN6)C5)C4)cc3)=N[C@@H](CC3NCCO3)C3NNC(C)N23)C1C
InChIInChI=1S/C49H69ClN10O5S/c1-27-28(2)66-43-39(27)40(55-37(20-38-52-16-18-62-38)41-58-57-29(3)60(41)43)30-9-12-33(13-10-30)64-35-21-49(63-25-35)15-8-17-59(26-49)46-53-23-32(24-54-46)42(61)56-44-47(4,5)45(48(44,6)7)65-34-14-11-31(22-51)36(50)19-34/h9-14,19,27-29,32,35,37-39,41,43-46,52-54,57-58H,8,15-18,20-21,23-26H2,1-7H3,(H,56,61)/t27?,28?,29?,32?,35-,37+,38?,39?,41?,43?,44?,45?,46?,49+/m1/s1
InChIKeySHOYLXRUZKLFMN-SDHAZUDHSA-N
MW945.68 g/mol
LogP4.61
Rot. Bonds10

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171070901) has the molecular formula C49H69ClN10O5S and a molecular weight of 945.68 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide
PubChem CID171070901
Molecular FormulaC49H69ClN10O5S
Molecular Weight945.68 g/mol
Exact Mass944.49
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide
SMILESCC1SC2C(C(c3ccc(O[C@H]4CO[C@@]5(CCCN(C6NCC(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)CN6)C5)C4)cc3)=N[C@@H](CC3NCCO3)C3NNC(C)N23)C1C
InChIInChI=1S/C49H69ClN10O5S/c1-27-28(2)66-43-39(27)40(55-37(20-38-52-16-18-62-38)41-58-57-29(3)60(41)43)30-9-12-33(13-10-30)64-35-21-49(63-25-35)15-8-17-59(26-49)46-53-23-32(24-54-46)42(61)56-44-47(4,5)45(48(44,6)7)65-34-14-11-31(22-51)36(50)19-34/h9-14,19,27-29,32,35,37-39,41,43-46,52-54,57-58H,8,15-18,20-21,23-26H2,1-7H3,(H,56,61)/t27?,28?,29?,32?,35-,37+,38?,39?,41?,43?,44?,45?,46?,49+/m1/s1
InChIKeySHOYLXRUZKLFMN-SDHAZUDHSA-N
XLogP4.61
TPSA168.80 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.68
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-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-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide (CID 171070901) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide is CC1SC2C(C(c3ccc(O[C@H]4CO[C@@]5(CCCN(C6NCC(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)CN6)C5)C4)cc3)=N[C@@H](CC3NCCO3)C3NNC(C)N23)C1C.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide?
The InChIKey is SHOYLXRUZKLFMN-SDHAZUDHSA-N. The full InChI is InChI=1S/C49H69ClN10O5S/c1-27-28(2)66-43-39(27)40(55-37(20-38-52-16-18-62-38)41-58-57-29(3)60(41)43)30-9-12-33(13-10-30)64-35-21-49(63-25-35)15-8-17-59(26-49)46-53-23-32(24-54-46)42(61)56-44-47(4,5)45(48(44,6)7)65-34-14-11-31(22-51)36(50)19-34/h9-14,19,27-29,32,35,37-39,41,43-46,52-54,57-58H,8,15-18,20-21,23-26H2,1-7H3,(H,56,61)/t27?,28?,29?,32?,35-,37+,38?,39?,41?,43?,44?,45?,46?,49+/m1/s1.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 945.68 g/mol, XLogP of 4.61, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5S)-3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171070901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).