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

C31H42N4O5S — CID 165115247

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)N(C(=O)OC(C)(C)C)c2nccc(N4CCSCC4)c2CO3)CC1
InChIInChI=1S/C31H42N4O5S/c1-30(2,3)39-28(36)34-13-10-21(11-14-34)22-7-8-26-25(19-22)35(29(37)40-31(4,5)6)27-23(20-38-26)24(9-12-32-27)33-15-17-41-18-16-33/h7-9,12,19,21H,10-11,13-18,20H2,1-6H3
InChIKeyURAMURJNIFRDKF-UHFFFAOYSA-N
MW582.77 g/mol
LogP6.71
Rot. Bonds2

About 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

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 (PubChem CID 165115247) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165115247
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)N(C(=O)OC(C)(C)C)c2nccc(N4CCSCC4)c2CO3)CC1
InChIInChI=1S/C31H42N4O5S/c1-30(2,3)39-28(36)34-13-10-21(11-14-34)22-7-8-26-25(19-22)35(29(37)40-31(4,5)6)27-23(20-38-26)24(9-12-32-27)33-15-17-41-18-16-33/h7-9,12,19,21H,10-11,13-18,20H2,1-6H3
InChIKeyURAMURJNIFRDKF-UHFFFAOYSA-N
XLogP6.71
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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 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
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 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 9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrimidin-5-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114713
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]-3,6-dihydro-2H-pyridin-5-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114589
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-morpholin-4-yl-9-[6-(prop-2-enoylamino)-3-pyridinyl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114815
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
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
(1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
CID 160994534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)N(C(=O)OC(C)(C)C)c2nccc(N4CCSCC4)c2CO3)CC1.
What is the InChIKey of 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?
The InChIKey is URAMURJNIFRDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-30(2,3)39-28(36)34-13-10-21(11-14-34)22-7-8-26-25(19-22)35(29(37)40-31(4,5)6)27-23(20-38-26)24(9-12-32-27)33-15-17-41-18-16-33/h7-9,12,19,21H,10-11,13-18,20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 582.77 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165115247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).