7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one

About 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one

7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one (PubChem CID 163891573) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one.

Molecular Properties

Compound Name	7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one
PubChem CID	163891573
Molecular Formula	C32H43N5O4
Molecular Weight	561.73 g/mol
Exact Mass	561.33
IUPAC Name	7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one
SMILES	C=CC(=O)CCCCN(CCC)c1nc(OCCN(C)CCO)nc2c1CCN(c1cc(O)cc3ccccc13)C2
InChI	InChI=1S/C32H43N5O4/c1-4-14-36(15-9-8-11-25(39)5-2)31-28-13-16-37(30-22-26(40)21-24-10-6-7-12-27(24)30)23-29(28)33-32(34-31)41-20-18-35(3)17-19-38/h5-7,10,12,21-22,38,40H,2,4,8-9,11,13-20,23H2,1,3H3
InChIKey	QBZHIIPENBSKPQ-UHFFFAOYSA-N
XLogP	4.34
TPSA	102.26 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?

The IUPAC name of 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one (CID 163891573) is 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one.

What is the SMILES notation for 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?

The canonical SMILES for 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one is C=CC(=O)CCCCN(CCC)c1nc(OCCN(C)CCO)nc2c1CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?

The InChIKey is QBZHIIPENBSKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-4-14-36(15-9-8-11-25(39)5-2)31-28-13-16-37(30-22-26(40)21-24-10-6-7-12-27(24)30)23-29(28)33-32(34-31)41-20-18-35(3)17-19-38/h5-7,10,12,21-22,38,40H,2,4,8-9,11,13-20,23H2,1,3H3.

What are the key properties of 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?

7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one has a molecular weight of 561.73 g/mol, XLogP of 4.34, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-propylamino]hept-1-en-3-one is sourced from PubChem (CID 163891573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).