4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one

About 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one

4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one (PubChem CID 151334644) has the molecular formula C39H47N5O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one.

Molecular Properties

Compound Name	4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one
PubChem CID	151334644
Molecular Formula	C39H47N5O5
Molecular Weight	665.84 g/mol
Exact Mass	665.36
IUPAC Name	4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one
SMILES	CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)C(O)C2Cc1ccc(CN2CCCC2)cc1
InChI	InChI=1S/C39H47N5O5/c1-4-5-22-49-39-41-34-33(23-27-8-10-28(11-9-27)24-43-20-6-7-21-43)36(45)38(46)40-35(34)37(42-39)44(25-29-12-16-31(47-2)17-13-29)26-30-14-18-32(48-3)19-15-30/h8-19,33,36,45H,4-7,20-26H2,1-3H3,(H,40,46)
InChIKey	OJEFPRWZAJDEPL-UHFFFAOYSA-N
XLogP	6.11
TPSA	109.28 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

The IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one (CID 151334644) is 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one.

What is the SMILES notation for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

The canonical SMILES for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one is CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)C(O)C2Cc1ccc(CN2CCCC2)cc1.

What is the InChIKey of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

The InChIKey is OJEFPRWZAJDEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O5/c1-4-5-22-49-39-41-34-33(23-27-8-10-28(11-9-27)24-43-20-6-7-21-43)36(45)38(46)40-35(34)37(42-39)44(25-29-12-16-31(47-2)17-13-29)26-30-14-18-32(48-3)19-15-30/h8-19,33,36,45H,4-7,20-26H2,1-3H3,(H,40,46).

What are the key properties of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one has a molecular weight of 665.84 g/mol, XLogP of 6.11, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one is sourced from PubChem (CID 151334644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).