tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

C31H43N5O5S — CID 167142043

IUPACtert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C31H43N5O5S/c1-20-16-22(21-8-10-35(11-9-21)28(37)40-30(2,3)4)17-24-25(20)39-18-23-26(34-12-14-42-15-13-34)32-19-33-27(23)36(24)29(38)41-31(5,6)7/h16-17,19,21H,8-15,18H2,1-7H3
InChIKeyMXZGZXHEEZILDQ-UHFFFAOYSA-N
MW597.78 g/mol
LogP6.42
Rot. Bonds2

About tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 167142043) has the molecular formula C31H43N5O5S and a molecular weight of 597.78 g/mol. Its IUPAC name is tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
PubChem CID167142043
Molecular FormulaC31H43N5O5S
Molecular Weight597.78 g/mol
Exact Mass597.30
IUPAC Nametert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C31H43N5O5S/c1-20-16-22(21-8-10-35(11-9-21)28(37)40-30(2,3)4)17-24-25(20)39-18-23-26(34-12-14-42-15-13-34)32-19-33-27(23)36(24)29(38)41-31(5,6)7/h16-17,19,21H,8-15,18H2,1-7H3
InChIKeyMXZGZXHEEZILDQ-UHFFFAOYSA-N
XLogP6.42
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-chloro-7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114429
tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 164545632
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115247
tert-butyl 5,7-dimethyl-9-(1-methylpiperidin-4-yl)-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate;tert-butyl formate;ethane
CID 164545777
tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
CID 164545663
tert-butyl 12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114181
tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 171408490
tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate
CID 167142011
tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 167141818
tert-butyl 12-cyano-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114343
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115112
tert-butyl 9-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The IUPAC name of tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (CID 167142043) is tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The InChIKey is MXZGZXHEEZILDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5S/c1-20-16-22(21-8-10-35(11-9-21)28(37)40-30(2,3)4)17-24-25(20)39-18-23-26(34-12-14-42-15-13-34)32-19-33-27(23)36(24)29(38)41-31(5,6)7/h16-17,19,21H,8-15,18H2,1-7H3.
What are the key properties of tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 597.78 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 167142043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).