cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate

C33H35N9O5 — CID 171065308

IUPACcyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCN3CCC(C(=O)OC4CC4)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2
InChIInChI=1S/C33H35N9O5/c1-45-29-16-25-28(46-14-9-34-25)17-27(29)42-26-15-24(22-19-38-41-10-2-7-35-31(22)41)37-18-23(26)30(39-42)32(43)36-8-13-40-11-5-20(6-12-40)33(44)47-21-3-4-21/h2,7,10,15-21,34H,3-6,8-9,11-14H2,1H3,(H,36,43)
InChIKeyZRSXDSZSXDMRKA-UHFFFAOYSA-N
MW637.70 g/mol
LogP3.09
Rot. Bonds9

About cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate

cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate (PubChem CID 171065308) has the molecular formula C33H35N9O5 and a molecular weight of 637.70 g/mol. Its IUPAC name is cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namecyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate
PubChem CID171065308
Molecular FormulaC33H35N9O5
Molecular Weight637.70 g/mol
Exact Mass637.28
IUPAC Namecyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCN3CCC(C(=O)OC4CC4)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2
InChIInChI=1S/C33H35N9O5/c1-45-29-16-25-28(46-14-9-34-25)17-27(29)42-26-15-24(22-19-38-41-10-2-7-35-31(22)41)37-18-23(26)30(39-42)32(43)36-8-13-40-11-5-20(6-12-40)33(44)47-21-3-4-21/h2,7,10,15-21,34H,3-6,8-9,11-14H2,1H3,(H,36,43)
InChIKeyZRSXDSZSXDMRKA-UHFFFAOYSA-N
XLogP3.09
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate?
The IUPAC name of cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate (CID 171065308) is cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate?
The canonical SMILES for cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate is COc1cc2c(cc1-n1nc(C(=O)NCCN3CCC(C(=O)OC4CC4)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2.
What is the InChIKey of cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate?
The InChIKey is ZRSXDSZSXDMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O5/c1-45-29-16-25-28(46-14-9-34-25)17-27(29)42-26-15-24(22-19-38-41-10-2-7-35-31(22)41)37-18-23(26)30(39-42)32(43)36-8-13-40-11-5-20(6-12-40)33(44)47-21-3-4-21/h2,7,10,15-21,34H,3-6,8-9,11-14H2,1H3,(H,36,43).
What are the key properties of cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate?
cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate has a molecular weight of 637.70 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 171065308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).