tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate

C31H37N5O6 — CID 164567779

IUPACtert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3cncc4c(OC)c(N5CCN(C(=O)OC(C)(C)C)CC5)ccc34)C2=O)cc1
InChIInChI=1S/C31H37N5O6/c1-31(2,3)42-30(39)34-16-14-33(15-17-34)25-11-10-23-24(28(25)41-5)18-32-19-26(23)35-13-12-27(37)36(29(35)38)20-21-6-8-22(40-4)9-7-21/h6-11,18-19H,12-17,20H2,1-5H3
InChIKeyDENSJAJZMCVRGZ-UHFFFAOYSA-N
MW575.67 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate (PubChem CID 164567779) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate
PubChem CID164567779
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC Nametert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3cncc4c(OC)c(N5CCN(C(=O)OC(C)(C)C)CC5)ccc34)C2=O)cc1
InChIInChI=1S/C31H37N5O6/c1-31(2,3)42-30(39)34-16-14-33(15-17-34)25-11-10-23-24(28(25)41-5)18-32-19-26(23)35-13-12-27(37)36(29(35)38)20-21-6-8-22(40-4)9-7-21/h6-11,18-19H,12-17,20H2,1-5H3
InChIKeyDENSJAJZMCVRGZ-UHFFFAOYSA-N
XLogP4.67
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-8-methylimidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 163400327
tert-butyl 4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177364739
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547
tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175959321
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749639
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749712
tert-butyl 3-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 163399975
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 2-[4-[1-[1-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperidin-4-yl]azetidin-3-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177362762
tert-butyl 4-[1-[(4-methoxyphenyl)methyl]indazol-6-yl]piperazine-1-carboxylate
CID 59781293
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
tert-butyl 4-[4-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazinan-1-yl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 169195368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate (CID 164567779) is tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate is COc1ccc(CN2C(=O)CCN(c3cncc4c(OC)c(N5CCN(C(=O)OC(C)(C)C)CC5)ccc34)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate?
The InChIKey is DENSJAJZMCVRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-31(2,3)42-30(39)34-16-14-33(15-17-34)25-11-10-23-24(28(25)41-5)18-32-19-26(23)35-13-12-27(37)36(29(35)38)20-21-6-8-22(40-4)9-7-21/h6-11,18-19H,12-17,20H2,1-5H3.
What are the key properties of tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164567779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).