(1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide

C21H28N4O4 — CID 155910124

IUPAC(1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)[C@H]1CC[C@@H](NC(=O)Cn2nc(C)c3ccccc3c2=O)[C@H](O)C1
InChIInChI=1S/C21H28N4O4/c1-3-10-22-20(28)14-8-9-17(18(26)11-14)23-19(27)12-25-21(29)16-7-5-4-6-15(16)13(2)24-25/h4-7,14,17-18,26H,3,8-12H2,1-2H3,(H,22,28)(H,23,27)/t14-,17+,18+/m0/s1
InChIKeyMEBJEXQKMSBECN-BMGDILEWSA-N
MW400.48 g/mol
LogP0.88
Rot. Bonds6

About (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide

(1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide (PubChem CID 155910124) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide
PubChem CID155910124
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)[C@H]1CC[C@@H](NC(=O)Cn2nc(C)c3ccccc3c2=O)[C@H](O)C1
InChIInChI=1S/C21H28N4O4/c1-3-10-22-20(28)14-8-9-17(18(26)11-14)23-19(27)12-25-21(29)16-7-5-4-6-15(16)13(2)24-25/h4-7,14,17-18,26H,3,8-12H2,1-2H3,(H,22,28)(H,23,27)/t14-,17+,18+/m0/s1
InChIKeyMEBJEXQKMSBECN-BMGDILEWSA-N
XLogP0.88
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide (CID 155910124) is (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide is CCCNC(=O)[C@H]1CC[C@@H](NC(=O)Cn2nc(C)c3ccccc3c2=O)[C@H](O)C1.
What is the InChIKey of (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide?
The InChIKey is MEBJEXQKMSBECN-BMGDILEWSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-10-22-20(28)14-8-9-17(18(26)11-14)23-19(27)12-25-21(29)16-7-5-4-6-15(16)13(2)24-25/h4-7,14,17-18,26H,3,8-12H2,1-2H3,(H,22,28)(H,23,27)/t14-,17+,18+/m0/s1.
What are the key properties of (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide?
(1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 155910124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).