N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide

C30H29N5O3 — CID 146096964

IUPACN-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC(=O)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C30H29N5O3/c36-28(17-22-8-3-1-4-9-22)31-20-29(37)35-15-14-27-24(21-35)19-33-30(34-27)32-18-23-10-7-13-26(16-23)38-25-11-5-2-6-12-25/h1-13,16,19H,14-15,17-18,20-21H2,(H,31,36)(H,32,33,34)
InChIKeyVJTPGNHHVJQXES-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.12
Rot. Bonds9

About N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide

N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide (PubChem CID 146096964) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide
PubChem CID146096964
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC NameN-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC(=O)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C30H29N5O3/c36-28(17-22-8-3-1-4-9-22)31-20-29(37)35-15-14-27-24(21-35)19-33-30(34-27)32-18-23-10-7-13-26(16-23)38-25-11-5-2-6-12-25/h1-13,16,19H,14-15,17-18,20-21H2,(H,31,36)(H,32,33,34)
InChIKeyVJTPGNHHVJQXES-UHFFFAOYSA-N
XLogP4.12
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide?
The IUPAC name of N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide (CID 146096964) is N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCC(=O)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1.
What is the InChIKey of N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide?
The InChIKey is VJTPGNHHVJQXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c36-28(17-22-8-3-1-4-9-22)31-20-29(37)35-15-14-27-24(21-35)19-33-30(34-27)32-18-23-10-7-13-26(16-23)38-25-11-5-2-6-12-25/h1-13,16,19H,14-15,17-18,20-21H2,(H,31,36)(H,32,33,34).
What are the key properties of N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide?
N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide has a molecular weight of 507.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 146096964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).