tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate

C38H41N3O7 — CID 169085721

IUPACtert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1C(=O)N(c2ccc(OCc3ccccc3)nc2OCc2ccccc2)C2=CC=CC(NC(=O)OC(C)(C)C)C12
InChIInChI=1S/C38H41N3O7/c1-37(2,3)47-32(42)22-27-33-28(39-36(44)48-38(4,5)6)18-13-19-29(33)41(35(27)43)30-20-21-31(45-23-25-14-9-7-10-15-25)40-34(30)46-24-26-16-11-8-12-17-26/h7-22,28,33H,23-24H2,1-6H3,(H,39,44)
InChIKeyYLWUEPOSAVFAHB-UHFFFAOYSA-N
MW651.76 g/mol
LogP6.82
Rot. Bonds9

About tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate

tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate (PubChem CID 169085721) has the molecular formula C38H41N3O7 and a molecular weight of 651.76 g/mol. Its IUPAC name is tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate
PubChem CID169085721
Molecular FormulaC38H41N3O7
Molecular Weight651.76 g/mol
Exact Mass651.29
IUPAC Nametert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1C(=O)N(c2ccc(OCc3ccccc3)nc2OCc2ccccc2)C2=CC=CC(NC(=O)OC(C)(C)C)C12
InChIInChI=1S/C38H41N3O7/c1-37(2,3)47-32(42)22-27-33-28(39-36(44)48-38(4,5)6)18-13-19-29(33)41(35(27)43)30-20-21-31(45-23-25-14-9-7-10-15-25)40-34(30)46-24-26-16-11-8-12-17-26/h7-22,28,33H,23-24H2,1-6H3,(H,39,44)
InChIKeyYLWUEPOSAVFAHB-UHFFFAOYSA-N
XLogP6.82
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
CID 163258877
tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
CID 156507454
tert-butyl N-(2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 169122682
tert-butyl N-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]carbamate
CID 166552767
tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
CID 178015431
tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
CID 156508191
tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate
CID 170615125
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
CID 167478711
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate?
The IUPAC name of tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate (CID 169085721) is tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate?
The canonical SMILES for tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate is CC(C)(C)OC(=O)C=C1C(=O)N(c2ccc(OCc3ccccc3)nc2OCc2ccccc2)C2=CC=CC(NC(=O)OC(C)(C)C)C12.
What is the InChIKey of tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate?
The InChIKey is YLWUEPOSAVFAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O7/c1-37(2,3)47-32(42)22-27-33-28(39-36(44)48-38(4,5)6)18-13-19-29(33)41(35(27)43)30-20-21-31(45-23-25-14-9-7-10-15-25)40-34(30)46-24-26-16-11-8-12-17-26/h7-22,28,33H,23-24H2,1-6H3,(H,39,44).
What are the key properties of tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate?
tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate has a molecular weight of 651.76 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3a,4-dihydroindol-3-ylidene]acetate is sourced from PubChem (CID 169085721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).