2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

C30H36N4O3 — CID 75016958

IUPAC2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccncc1
InChIInChI=1S/C30H36N4O3/c1-20(2)16-27-30(37)33(15-12-21(3)34(27)28(35)19-22-10-13-32-14-11-22)26(29(31)36)18-23-8-9-24-6-4-5-7-25(24)17-23/h4-11,13-14,17,20-21,26-27H,12,15-16,18-19H2,1-3H3,(H2,31,36)
InChIKeyKVFXBGFHMNALFK-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.74
Rot. Bonds8

About 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (PubChem CID 75016958) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
PubChem CID75016958
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccncc1
InChIInChI=1S/C30H36N4O3/c1-20(2)16-27-30(37)33(15-12-21(3)34(27)28(35)19-22-10-13-32-14-11-22)26(29(31)36)18-23-8-9-24-6-4-5-7-25(24)17-23/h4-11,13-14,17,20-21,26-27H,12,15-16,18-19H2,1-3H3,(H2,31,36)
InChIKeyKVFXBGFHMNALFK-UHFFFAOYSA-N
XLogP3.74
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (CID 75016958) is 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is CC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccncc1.
What is the InChIKey of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The InChIKey is KVFXBGFHMNALFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-20(2)16-27-30(37)33(15-12-21(3)34(27)28(35)19-22-10-13-32-14-11-22)26(29(31)36)18-23-8-9-24-6-4-5-7-25(24)17-23/h4-11,13-14,17,20-21,26-27H,12,15-16,18-19H2,1-3H3,(H2,31,36).
What are the key properties of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide has a molecular weight of 500.64 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 75016958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).