N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide

C29H29N3O4 — CID 151480005

IUPACN-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide
SMILESCOc1ccccc1CCN(C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccco1
InChIInChI=1S/C29H29N3O4/c1-35-26-13-5-2-9-21(26)15-16-32(27-14-7-17-36-27)29(34)22-10-6-8-20(18-22)19-25-23-11-3-4-12-24(23)28(33)31-30-25/h2,5-10,13-14,17-18H,3-4,11-12,15-16,19H2,1H3,(H,31,33)
InChIKeyPMGRDTHGWOWAJH-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.73
Rot. Bonds8

About N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide

N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 151480005) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide
PubChem CID151480005
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide
SMILESCOc1ccccc1CCN(C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccco1
InChIInChI=1S/C29H29N3O4/c1-35-26-13-5-2-9-21(26)15-16-32(27-14-7-17-36-27)29(34)22-10-6-8-20(18-22)19-25-23-11-3-4-12-24(23)28(33)31-30-25/h2,5-10,13-14,17-18H,3-4,11-12,15-16,19H2,1H3,(H,31,33)
InChIKeyPMGRDTHGWOWAJH-UHFFFAOYSA-N
XLogP4.73
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide?
The IUPAC name of N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (CID 151480005) is N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide is COc1ccccc1CCN(C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccco1.
What is the InChIKey of N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide?
The InChIKey is PMGRDTHGWOWAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-35-26-13-5-2-9-21(26)15-16-32(27-14-7-17-36-27)29(34)22-10-6-8-20(18-22)19-25-23-11-3-4-12-24(23)28(33)31-30-25/h2,5-10,13-14,17-18H,3-4,11-12,15-16,19H2,1H3,(H,31,33).
What are the key properties of N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide?
N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 483.57 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 151480005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).