tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate

C41H43N5O7 — CID 143899819

IUPACtert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate
SMILESCc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3COC4(CCOCC4)N3C(=O)C(C=NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1
InChIInChI=1S/C41H43N5O7/c1-27-11-18-35(47)32(23-27)36-30(25-45(5)44-36)15-12-28-13-16-31(17-14-28)43-37(48)34-26-52-41(19-21-51-22-20-41)46(34)38(49)33(29-9-7-6-8-10-29)24-42-39(50)53-40(2,3)4/h6-11,13-14,16-18,23-25,33-34,47H,19-22,26H2,1-5H3,(H,43,48)
InChIKeyMUVZLWRPADVQIP-UHFFFAOYSA-N
MW717.82 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate

tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate (PubChem CID 143899819) has the molecular formula C41H43N5O7 and a molecular weight of 717.82 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate
PubChem CID143899819
Molecular FormulaC41H43N5O7
Molecular Weight717.82 g/mol
Exact Mass717.32
IUPAC Nametert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate
SMILESCc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3COC4(CCOCC4)N3C(=O)C(C=NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1
InChIInChI=1S/C41H43N5O7/c1-27-11-18-35(47)32(23-27)36-30(25-45(5)44-36)15-12-28-13-16-31(17-14-28)43-37(48)34-26-52-41(19-21-51-22-20-41)46(34)38(49)33(29-9-7-6-8-10-29)24-42-39(50)53-40(2,3)4/h6-11,13-14,16-18,23-25,33-34,47H,19-22,26H2,1-5H3,(H,43,48)
InChIKeyMUVZLWRPADVQIP-UHFFFAOYSA-N
XLogP5.96
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.82
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate (CID 143899819) is tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate is Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3COC4(CCOCC4)N3C(=O)C(C=NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate?
The InChIKey is MUVZLWRPADVQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O7/c1-27-11-18-35(47)32(23-27)36-30(25-45(5)44-36)15-12-28-13-16-31(17-14-28)43-37(48)34-26-52-41(19-21-51-22-20-41)46(34)38(49)33(29-9-7-6-8-10-29)24-42-39(50)53-40(2,3)4/h6-11,13-14,16-18,23-25,33-34,47H,19-22,26H2,1-5H3,(H,43,48).
What are the key properties of tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate?
tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate has a molecular weight of 717.82 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decan-4-yl]-3-oxo-2-phenylpropylidene]carbamate is sourced from PubChem (CID 143899819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).