ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate

C28H28N4O2 — CID 136795109

IUPACethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2[C@@H]2Nc3ccccc3-c3nc4ccccc4n32)CC1
InChIInChI=1S/C28H28N4O2/c1-2-34-28(33)19-15-17-31(18-16-19)24-13-7-4-10-21(24)27-29-22-11-5-3-9-20(22)26-30-23-12-6-8-14-25(23)32(26)27/h3-14,19,27,29H,2,15-18H2,1H3/t27-/m1/s1
InChIKeyLWGJHSIQEHBBKC-HHHXNRCGSA-N
MW452.56 g/mol
LogP5.46
Rot. Bonds4

About ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate

ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate (PubChem CID 136795109) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate
PubChem CID136795109
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Nameethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2[C@@H]2Nc3ccccc3-c3nc4ccccc4n32)CC1
InChIInChI=1S/C28H28N4O2/c1-2-34-28(33)19-15-17-31(18-16-19)24-13-7-4-10-21(24)27-29-22-11-5-3-9-20(22)26-30-23-12-6-8-14-25(23)32(26)27/h3-14,19,27,29H,2,15-18H2,1H3/t27-/m1/s1
InChIKeyLWGJHSIQEHBBKC-HHHXNRCGSA-N
XLogP5.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate (CID 136795109) is ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccc2[C@@H]2Nc3ccccc3-c3nc4ccccc4n32)CC1.
What is the InChIKey of ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate?
The InChIKey is LWGJHSIQEHBBKC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-2-34-28(33)19-15-17-31(18-16-19)24-13-7-4-10-21(24)27-29-22-11-5-3-9-20(22)26-30-23-12-6-8-14-25(23)32(26)27/h3-14,19,27,29H,2,15-18H2,1H3/t27-/m1/s1.
What are the key properties of ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 136795109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).