N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide

C28H33N3O3 — CID 91190737

IUPACN-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide
SMILESCCCCc1c(O)c(C(=O)Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)c(O)c2ccccc12
InChIInChI=1S/C28H33N3O3/c1-2-3-6-20-19-7-4-5-8-21(19)25(33)23(24(20)32)26(34)31-27-29-15-22(30-27)28-12-16-9-17(13-28)11-18(10-16)14-28/h4-5,7-8,15-18,32-33H,2-3,6,9-14H2,1H3,(H2,29,30,31,34)
InChIKeyBCNYRTPUWWWMOX-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.04
Rot. Bonds6

About N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide

N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide (PubChem CID 91190737) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide
PubChem CID91190737
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide
SMILESCCCCc1c(O)c(C(=O)Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)c(O)c2ccccc12
InChIInChI=1S/C28H33N3O3/c1-2-3-6-20-19-7-4-5-8-21(19)25(33)23(24(20)32)26(34)31-27-29-15-22(30-27)28-12-16-9-17(13-28)11-18(10-16)14-28/h4-5,7-8,15-18,32-33H,2-3,6,9-14H2,1H3,(H2,29,30,31,34)
InChIKeyBCNYRTPUWWWMOX-UHFFFAOYSA-N
XLogP6.04
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide (CID 91190737) is N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide is CCCCc1c(O)c(C(=O)Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)c(O)c2ccccc12.
What is the InChIKey of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide?
The InChIKey is BCNYRTPUWWWMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-2-3-6-20-19-7-4-5-8-21(19)25(33)23(24(20)32)26(34)31-27-29-15-22(30-27)28-12-16-9-17(13-28)11-18(10-16)14-28/h4-5,7-8,15-18,32-33H,2-3,6,9-14H2,1H3,(H2,29,30,31,34).
What are the key properties of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide?
N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1H-imidazol-2-yl]-4-butyl-1,3-dihydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 91190737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).