3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one

C30H38N6O5 — CID 139800912

IUPAC3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one
SMILESCCOc1cc2nc(N(CCO)CCO)nc(N3CCC(n4cnc5ccc(C)cc5c4=O)CC3)c2cc1OCC
InChIInChI=1S/C30H38N6O5/c1-4-40-26-17-22-25(18-27(26)41-5-2)32-30(35(12-14-37)13-15-38)33-28(22)34-10-8-21(9-11-34)36-19-31-24-7-6-20(3)16-23(24)29(36)39/h6-7,16-19,21,37-38H,4-5,8-15H2,1-3H3
InChIKeyALEPDAPBSYMBEB-UHFFFAOYSA-N
MW562.67 g/mol
LogP3.08
Rot. Bonds11

About 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one

3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one (PubChem CID 139800912) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one
PubChem CID139800912
Molecular FormulaC30H38N6O5
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Name3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one
SMILESCCOc1cc2nc(N(CCO)CCO)nc(N3CCC(n4cnc5ccc(C)cc5c4=O)CC3)c2cc1OCC
InChIInChI=1S/C30H38N6O5/c1-4-40-26-17-22-25(18-27(26)41-5-2)32-30(35(12-14-37)13-15-38)33-28(22)34-10-8-21(9-11-34)36-19-31-24-7-6-20(3)16-23(24)29(36)39/h6-7,16-19,21,37-38H,4-5,8-15H2,1-3H3
InChIKeyALEPDAPBSYMBEB-UHFFFAOYSA-N
XLogP3.08
TPSA126.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one (CID 139800912) is 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one is CCOc1cc2nc(N(CCO)CCO)nc(N3CCC(n4cnc5ccc(C)cc5c4=O)CC3)c2cc1OCC.
What is the InChIKey of 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one?
The InChIKey is ALEPDAPBSYMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-4-40-26-17-22-25(18-27(26)41-5-2)32-30(35(12-14-37)13-15-38)33-28(22)34-10-8-21(9-11-34)36-19-31-24-7-6-20(3)16-23(24)29(36)39/h6-7,16-19,21,37-38H,4-5,8-15H2,1-3H3.
What are the key properties of 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one?
3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one has a molecular weight of 562.67 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one is sourced from PubChem (CID 139800912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).