4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide

C29H37N5O4 — CID 10279609

IUPAC4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESCCOc1ccc(C2=NN(N3CCN(C(=O)Nc4ccccc4)CC3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C29H37N5O4/c1-3-37-25-15-14-21(20-26(25)38-4-2)27-23-12-8-9-13-24(23)28(35)34(31-27)33-18-16-32(17-19-33)29(36)30-22-10-6-5-7-11-22/h5-7,10-11,14-15,20,23-24H,3-4,8-9,12-13,16-19H2,1-2H3,(H,30,36)
InChIKeyNMWONZCGITWYMB-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.60
Rot. Bonds7

About 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide

4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 10279609) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID10279609
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESCCOc1ccc(C2=NN(N3CCN(C(=O)Nc4ccccc4)CC3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C29H37N5O4/c1-3-37-25-15-14-21(20-26(25)38-4-2)27-23-12-8-9-13-24(23)28(35)34(31-27)33-18-16-32(17-19-33)29(36)30-22-10-6-5-7-11-22/h5-7,10-11,14-15,20,23-24H,3-4,8-9,12-13,16-19H2,1-2H3,(H,30,36)
InChIKeyNMWONZCGITWYMB-UHFFFAOYSA-N
XLogP4.60
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10165275
4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11477107
4-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-4-N-methyl-1-N-phenylpiperidine-1,4-dicarboxamide
CID 25163200
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 71118512
4-benzyl-N-(3,4,5-triethoxyphenyl)piperazine-1-carboxamide
CID 108869729
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 71118671
6-ethoxy-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 87034036
2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690917
1-(3,4-diethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867070
(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 69485812
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide (CID 10279609) is 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide is CCOc1ccc(C2=NN(N3CCN(C(=O)Nc4ccccc4)CC3)C(=O)C3CCCCC23)cc1OCC.
What is the InChIKey of 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is NMWONZCGITWYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-3-37-25-15-14-21(20-26(25)38-4-2)27-23-12-8-9-13-24(23)28(35)34(31-27)33-18-16-32(17-19-33)29(36)30-22-10-6-5-7-11-22/h5-7,10-11,14-15,20,23-24H,3-4,8-9,12-13,16-19H2,1-2H3,(H,30,36).
What are the key properties of 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide?
4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-diethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 10279609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).