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

C35H55N5O5S — CID 164545777

IUPACtert-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
SMILESCC.CC(C)(C)OC=O.Cc1cc(C2CCN(C)CC2)cc2c1OC(C)c1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N5O3S.C5H10O2.C2H6/c1-18-15-21(20-7-9-31(6)10-8-20)16-22-24(18)35-19(2)23-25(32-11-13-37-14-12-32)29-17-30-26(23)33(22)27(34)36-28(3,4)5;1-5(2,3)7-4-6;1-2/h15-17,19-20H,7-14H2,1-6H3;4H,1-3H3;1-2H3
InChIKeyWPRJXHIEZZTPJO-UHFFFAOYSA-N
MW657.92 g/mol
LogP7.66
Rot. Bonds3

About 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

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 (PubChem CID 164545777) has the molecular formula C35H55N5O5S and a molecular weight of 657.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164545777
Molecular FormulaC35H55N5O5S
Molecular Weight657.92 g/mol
Exact Mass657.39
IUPAC Nametert-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
SMILESCC.CC(C)(C)OC=O.Cc1cc(C2CCN(C)CC2)cc2c1OC(C)c1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N5O3S.C5H10O2.C2H6/c1-18-15-21(20-7-9-31(6)10-8-20)16-22-24(18)35-19(2)23-25(32-11-13-37-14-12-32)29-17-30-26(23)33(22)27(34)36-28(3,4)5;1-5(2,3)7-4-6;1-2/h15-17,19-20H,7-14H2,1-6H3;4H,1-3H3;1-2H3
InChIKeyWPRJXHIEZZTPJO-UHFFFAOYSA-N
XLogP7.66
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.92
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Cdk7-IN-33
CID 164545520
1-[3-Fluoro-4-[3-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 164545403
1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone
CID 172875048
tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
CID 164545335
Tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
CID 164545340
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
CID 164545380
Tert-butyl 4-[7-methyl-4-[1-oxo-1-(2,2,2-trifluoroacetyl)imino-1,4-thiazinan-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidine-1-carboxylate
CID 164545464
2,2,2-trifluoro-N-[4-(7-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1-oxo-1,4-thiazinan-1-ylidene]acetamide
CID 164545501
Tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate
CID 164545506
tert-butyl 3-[4-[(5R)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 164545567
Tert-butyl 3-[4-(7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidine-1-carboxylate
CID 164545574
Tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 164545612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)(C)OC=O.Cc1cc(C2CCN(C)CC2)cc2c1OC(C)c1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WPRJXHIEZZTPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S.C5H10O2.C2H6/c1-18-15-21(20-7-9-31(6)10-8-20)16-22-24(18)35-19(2)23-25(32-11-13-37-14-12-32)29-17-30-26(23)33(22)27(34)36-28(3,4)5;1-5(2,3)7-4-6;1-2/h15-17,19-20H,7-14H2,1-6H3;4H,1-3H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 657.92 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164545777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).