propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

C23H34N6O3 — CID 140532161

IUPACpropan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ccc(NC2=C3OCCCN(C4CCN(C(=O)OC(C)C)CC4)C3=NCN2)c(C)n1
InChIInChI=1S/C23H34N6O3/c1-15(2)32-23(30)28-11-8-18(9-12-28)29-10-5-13-31-20-21(24-14-25-22(20)29)27-19-7-6-16(3)26-17(19)4/h6-7,15,18,24,27H,5,8-14H2,1-4H3
InChIKeyIEQITIQWHXQENH-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.97
Rot. Bonds4

About propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 140532161) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID140532161
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Namepropan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ccc(NC2=C3OCCCN(C4CCN(C(=O)OC(C)C)CC4)C3=NCN2)c(C)n1
InChIInChI=1S/C23H34N6O3/c1-15(2)32-23(30)28-11-8-18(9-12-28)29-10-5-13-31-20-21(24-14-25-22(20)29)27-19-7-6-16(3)26-17(19)4/h6-7,15,18,24,27H,5,8-14H2,1-4H3
InChIKeyIEQITIQWHXQENH-UHFFFAOYSA-N
XLogP2.97
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 140532161) is propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is Cc1ccc(NC2=C3OCCCN(C4CCN(C(=O)OC(C)C)CC4)C3=NCN2)c(C)n1.
What is the InChIKey of propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is IEQITIQWHXQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-15(2)32-23(30)28-11-8-18(9-12-28)29-10-5-13-31-20-21(24-14-25-22(20)29)27-19-7-6-16(3)26-17(19)4/h6-7,15,18,24,27H,5,8-14H2,1-4H3.
What are the key properties of propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-3,6,7,8-tetrahydro-2H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140532161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).