ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate

C27H40N6O4 — CID 44561028

IUPACethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(N3CCC(N4CCCC4)CC3)nc3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C27H40N6O4/c1-4-37-27(34)33-13-7-19(8-14-33)28-25-21-17-23(35-2)24(36-3)18-22(21)29-26(30-25)32-15-9-20(10-16-32)31-11-5-6-12-31/h17-20H,4-16H2,1-3H3,(H,28,29,30)
InChIKeyYNWNEJNLAKQRGT-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.74
Rot. Bonds7

About ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 44561028) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate
PubChem CID44561028
Molecular FormulaC27H40N6O4
Molecular Weight512.66 g/mol
Exact Mass512.31
IUPAC Nameethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(N3CCC(N4CCCC4)CC3)nc3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C27H40N6O4/c1-4-37-27(34)33-13-7-19(8-14-33)28-25-21-17-23(35-2)24(36-3)18-22(21)29-26(30-25)32-15-9-20(10-16-32)31-11-5-6-12-31/h17-20H,4-16H2,1-3H3,(H,28,29,30)
InChIKeyYNWNEJNLAKQRGT-UHFFFAOYSA-N
XLogP3.74
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate (CID 44561028) is ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(N3CCC(N4CCCC4)CC3)nc3cc(OC)c(OC)cc23)CC1.
What is the InChIKey of ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is YNWNEJNLAKQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-4-37-27(34)33-13-7-19(8-14-33)28-25-21-17-23(35-2)24(36-3)18-22(21)29-26(30-25)32-15-9-20(10-16-32)31-11-5-6-12-31/h17-20H,4-16H2,1-3H3,(H,28,29,30).
What are the key properties of ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 512.66 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 44561028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).