tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C38H44BrN9O7 — CID 171065409

IUPACtert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCN3CCC(C(=O)OCCCBr)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C38H44BrN9O7/c1-38(2,3)55-37(51)46-16-18-53-32-21-30(31(52-4)20-29(32)46)48-28-19-27(25-23-43-47-12-6-10-40-34(25)47)42-22-26(28)33(44-48)35(49)41-11-15-45-13-7-24(8-14-45)36(50)54-17-5-9-39/h6,10,12,19-24H,5,7-9,11,13-18H2,1-4H3,(H,41,49)
InChIKeyUZSWRCCHCRRCJN-UHFFFAOYSA-N
MW818.73 g/mol
LogP5.04
Rot. Bonds11

About tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 171065409) has the molecular formula C38H44BrN9O7 and a molecular weight of 818.73 g/mol. Its IUPAC name is tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID171065409
Molecular FormulaC38H44BrN9O7
Molecular Weight818.73 g/mol
Exact Mass817.25
IUPAC Nametert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCN3CCC(C(=O)OCCCBr)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C38H44BrN9O7/c1-38(2,3)55-37(51)46-16-18-53-32-21-30(31(52-4)20-29(32)46)48-28-19-27(25-23-43-47-12-6-10-40-34(25)47)42-22-26(28)33(44-48)35(49)41-11-15-45-13-7-24(8-14-45)36(50)54-17-5-9-39/h6,10,12,19-24H,5,7-9,11,13-18H2,1-4H3,(H,41,49)
InChIKeyUZSWRCCHCRRCJN-UHFFFAOYSA-N
XLogP5.04
TPSA167.54 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.73
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 171065409) is tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is COc1cc2c(cc1-n1nc(C(=O)NCCN3CCC(C(=O)OCCCBr)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is UZSWRCCHCRRCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44BrN9O7/c1-38(2,3)55-37(51)46-16-18-53-32-21-30(31(52-4)20-29(32)46)48-28-19-27(25-23-43-47-12-6-10-40-34(25)47)42-22-26(28)33(44-48)35(49)41-11-15-45-13-7-24(8-14-45)36(50)54-17-5-9-39/h6,10,12,19-24H,5,7-9,11,13-18H2,1-4H3,(H,41,49).
What are the key properties of tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 818.73 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 171065409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).