1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone

C22H31N5O3 — CID 71738547

IUPAC1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(N3CCCCC3)nc(NC3CCN(C(C)=O)CC3)c2cc1OC
InChIInChI=1S/C22H31N5O3/c1-15(28)26-11-7-16(8-12-26)23-21-17-13-19(29-2)20(30-3)14-18(17)24-22(25-21)27-9-5-4-6-10-27/h13-14,16H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyACAVUKBMQKYAPW-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.06
Rot. Bonds5

About 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone

1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 71738547) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID71738547
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(N3CCCCC3)nc(NC3CCN(C(C)=O)CC3)c2cc1OC
InChIInChI=1S/C22H31N5O3/c1-15(28)26-11-7-16(8-12-26)23-21-17-13-19(29-2)20(30-3)14-18(17)24-22(25-21)27-9-5-4-6-10-27/h13-14,16H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyACAVUKBMQKYAPW-UHFFFAOYSA-N
XLogP3.06
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone (CID 71738547) is 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone is COc1cc2nc(N3CCCCC3)nc(NC3CCN(C(C)=O)CC3)c2cc1OC.
What is the InChIKey of 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is ACAVUKBMQKYAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(28)26-11-7-16(8-12-26)23-21-17-13-19(29-2)20(30-3)14-18(17)24-22(25-21)27-9-5-4-6-10-27/h13-14,16H,4-12H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone?
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71738547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).