4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide

C28H33N7O2 — CID 11677728

IUPAC4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCc1[nH]c(C(Cc2ccccc2)NC(=O)C2CCC(CN)CC2)nc1-c1ccc2c(N)n[nH]c(=O)c2c1
InChIInChI=1S/C28H33N7O2/c1-16-24(20-11-12-21-22(14-20)28(37)35-34-25(21)30)33-26(31-16)23(13-17-5-3-2-4-6-17)32-27(36)19-9-7-18(15-29)8-10-19/h2-6,11-12,14,18-19,23H,7-10,13,15,29H2,1H3,(H2,30,34)(H,31,33)(H,32,36)(H,35,37)
InChIKeyRLYOTNMLYVAKSH-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.37
Rot. Bonds7

About 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 11677728) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID11677728
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCc1[nH]c(C(Cc2ccccc2)NC(=O)C2CCC(CN)CC2)nc1-c1ccc2c(N)n[nH]c(=O)c2c1
InChIInChI=1S/C28H33N7O2/c1-16-24(20-11-12-21-22(14-20)28(37)35-34-25(21)30)33-26(31-16)23(13-17-5-3-2-4-6-17)32-27(36)19-9-7-18(15-29)8-10-19/h2-6,11-12,14,18-19,23H,7-10,13,15,29H2,1H3,(H2,30,34)(H,31,33)(H,32,36)(H,35,37)
InChIKeyRLYOTNMLYVAKSH-UHFFFAOYSA-N
XLogP3.37
TPSA155.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 11677728) is 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide is Cc1[nH]c(C(Cc2ccccc2)NC(=O)C2CCC(CN)CC2)nc1-c1ccc2c(N)n[nH]c(=O)c2c1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is RLYOTNMLYVAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-16-24(20-11-12-21-22(14-20)28(37)35-34-25(21)30)33-26(31-16)23(13-17-5-3-2-4-6-17)32-27(36)19-9-7-18(15-29)8-10-19/h2-6,11-12,14,18-19,23H,7-10,13,15,29H2,1H3,(H2,30,34)(H,31,33)(H,32,36)(H,35,37).
What are the key properties of 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.37, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11677728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).