6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione

C29H33ClN6O5 — CID 67596398

IUPAC6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione
SMILESCCOc1cc2nc(N3CCOCC3)nc(-n3c(=O)n(C4CCNCC4)c(=O)c4cc(Cl)ccc43)c2cc1OCC
InChIInChI=1S/C29H33ClN6O5/c1-3-40-24-16-20-22(17-25(24)41-4-2)32-28(34-11-13-39-14-12-34)33-26(20)36-23-6-5-18(30)15-21(23)27(37)35(29(36)38)19-7-9-31-10-8-19/h5-6,15-17,19,31H,3-4,7-14H2,1-2H3
InChIKeyBIQKMYTVTNQOFP-UHFFFAOYSA-N
MW581.07 g/mol
LogP3.31
Rot. Bonds7

About 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione

6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione (PubChem CID 67596398) has the molecular formula C29H33ClN6O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione
PubChem CID67596398
Molecular FormulaC29H33ClN6O5
Molecular Weight581.07 g/mol
Exact Mass580.22
IUPAC Name6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione
SMILESCCOc1cc2nc(N3CCOCC3)nc(-n3c(=O)n(C4CCNCC4)c(=O)c4cc(Cl)ccc43)c2cc1OCC
InChIInChI=1S/C29H33ClN6O5/c1-3-40-24-16-20-22(17-25(24)41-4-2)32-28(34-11-13-39-14-12-34)33-26(20)36-23-6-5-18(30)15-21(23)27(37)35(29(36)38)19-7-9-31-10-8-19/h5-6,15-17,19,31H,3-4,7-14H2,1-2H3
InChIKeyBIQKMYTVTNQOFP-UHFFFAOYSA-N
XLogP3.31
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione?
The IUPAC name of 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione (CID 67596398) is 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione?
The canonical SMILES for 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione is CCOc1cc2nc(N3CCOCC3)nc(-n3c(=O)n(C4CCNCC4)c(=O)c4cc(Cl)ccc43)c2cc1OCC.
What is the InChIKey of 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione?
The InChIKey is BIQKMYTVTNQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O5/c1-3-40-24-16-20-22(17-25(24)41-4-2)32-28(34-11-13-39-14-12-34)33-26(20)36-23-6-5-18(30)15-21(23)27(37)35(29(36)38)19-7-9-31-10-8-19/h5-6,15-17,19,31H,3-4,7-14H2,1-2H3.
What are the key properties of 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione?
6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione has a molecular weight of 581.07 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione is sourced from PubChem (CID 67596398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).