1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one

C25H31N5O4 — CID 56834575

IUPAC1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one
SMILESCOc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H31N5O4/c1-17-21-4-3-20(32-2)14-22(21)30(25(31)28-17)10-9-29-7-5-18(6-8-29)26-15-19-13-23-24(16-27-19)34-12-11-33-23/h3-4,13-14,16,18,26H,5-12,15H2,1-2H3
InChIKeyWPLIOUGEFJMVJY-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.13
Rot. Bonds7

About 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one

1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one (PubChem CID 56834575) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one
PubChem CID56834575
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one
SMILESCOc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H31N5O4/c1-17-21-4-3-20(32-2)14-22(21)30(25(31)28-17)10-9-29-7-5-18(6-8-29)26-15-19-13-23-24(16-27-19)34-12-11-33-23/h3-4,13-14,16,18,26H,5-12,15H2,1-2H3
InChIKeyWPLIOUGEFJMVJY-UHFFFAOYSA-N
XLogP2.13
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one?
The IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one (CID 56834575) is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one.
What is the SMILES notation for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one?
The canonical SMILES for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one is COc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.
What is the InChIKey of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one?
The InChIKey is WPLIOUGEFJMVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-17-21-4-3-20(32-2)14-22(21)30(25(31)28-17)10-9-29-7-5-18(6-8-29)26-15-19-13-23-24(16-27-19)34-12-11-33-23/h3-4,13-14,16,18,26H,5-12,15H2,1-2H3.
What are the key properties of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one?
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one has a molecular weight of 465.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinazolin-2-one is sourced from PubChem (CID 56834575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).