tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate

C31H37N5O3S — CID 160993781

IUPACtert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate
SMILESC[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C31H37N5O3S/c1-21(33-29-27-17-25(36-12-14-38-15-13-36)11-10-22(27)18-32-34-29)28-16-24(20-40-28)26-9-7-6-8-23(26)19-35(5)30(37)39-31(2,3)4/h6-11,16-18,20-21H,12-15,19H2,1-5H3,(H,33,34)/t21-/m1/s1
InChIKeyFSHXSNIVOREDEX-OAQYLSRUSA-N
MW559.74 g/mol
LogP6.73
Rot. Bonds7

About tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate (PubChem CID 160993781) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate
PubChem CID160993781
Molecular FormulaC31H37N5O3S
Molecular Weight559.74 g/mol
Exact Mass559.26
IUPAC Nametert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate
SMILESC[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C31H37N5O3S/c1-21(33-29-27-17-25(36-12-14-38-15-13-36)11-10-22(27)18-32-34-29)28-16-24(20-40-28)26-9-7-6-8-23(26)19-35(5)30(37)39-31(2,3)4/h6-11,16-18,20-21H,12-15,19H2,1-5H3,(H,33,34)/t21-/m1/s1
InChIKeyFSHXSNIVOREDEX-OAQYLSRUSA-N
XLogP6.73
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate (CID 160993781) is tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate is C[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate?
The InChIKey is FSHXSNIVOREDEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-21(33-29-27-17-25(36-12-14-38-15-13-36)11-10-22(27)18-32-34-29)28-16-24(20-40-28)26-9-7-6-8-23(26)19-35(5)30(37)39-31(2,3)4/h6-11,16-18,20-21H,12-15,19H2,1-5H3,(H,33,34)/t21-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate has a molecular weight of 559.74 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 160993781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).