tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate

C32H39N5O5 — CID 165114901

IUPACtert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
SMILESCC1Oc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2N(C(=O)OC(C)(C)C)c2nccc(-c3cnn(C)c3)c21
InChIInChI=1S/C32H39N5O5/c1-20-27-24(23-18-34-35(8)19-23)11-14-33-28(27)37(30(39)42-32(5,6)7)25-17-22(9-10-26(25)40-20)21-12-15-36(16-13-21)29(38)41-31(2,3)4/h9-12,14,17-20H,13,15-16H2,1-8H3
InChIKeyBBUXNWREJKCMKX-UHFFFAOYSA-N
MW573.69 g/mol
LogP7.03
Rot. Bonds2

About tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate

tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 165114901) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
PubChem CID165114901
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Nametert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
SMILESCC1Oc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2N(C(=O)OC(C)(C)C)c2nccc(-c3cnn(C)c3)c21
InChIInChI=1S/C32H39N5O5/c1-20-27-24(23-18-34-35(8)19-23)11-14-33-28(27)37(30(39)42-32(5,6)7)25-17-22(9-10-26(25)40-20)21-12-15-36(16-13-21)29(38)41-31(2,3)4/h9-12,14,17-20H,13,15-16H2,1-8H3
InChIKeyBBUXNWREJKCMKX-UHFFFAOYSA-N
XLogP7.03
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115360
tert-butyl 4-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121409563
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114585
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168797668
tert-butyl 4-(3-methylimidazo[1,2-a]pyridin-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;ethene
CID 166116770
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[6-[hydroxy(methyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123296836
tert-butyl 4-[4-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58618702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The IUPAC name of tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (CID 165114901) is tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is CC1Oc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2N(C(=O)OC(C)(C)C)c2nccc(-c3cnn(C)c3)c21.
What is the InChIKey of tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The InChIKey is BBUXNWREJKCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-20-27-24(23-18-34-35(8)19-23)11-14-33-28(27)37(30(39)42-32(5,6)7)25-17-22(9-10-26(25)40-20)21-12-15-36(16-13-21)29(38)41-31(2,3)4/h9-12,14,17-20H,13,15-16H2,1-8H3.
What are the key properties of tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 165114901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).