4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide

C25H47N7O2 — CID 170716280

IUPAC4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide
SMILESCN(C)CC1CCC(C(=O)NC2CCCC(NC(=O)N3CCN(C4NCCCN4)CC3)C2)CC1
InChIInChI=1S/C25H47N7O2/c1-30(2)18-19-7-9-20(10-8-19)23(33)28-21-5-3-6-22(17-21)29-25(34)32-15-13-31(14-16-32)24-26-11-4-12-27-24/h19-22,24,26-27H,3-18H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyPYKNNBKWRKZMKM-UHFFFAOYSA-N
MW477.70 g/mol
LogP0.98
Rot. Bonds6

About 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide

4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide (PubChem CID 170716280) has the molecular formula C25H47N7O2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide
PubChem CID170716280
Molecular FormulaC25H47N7O2
Molecular Weight477.70 g/mol
Exact Mass477.38
IUPAC Name4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide
SMILESCN(C)CC1CCC(C(=O)NC2CCCC(NC(=O)N3CCN(C4NCCCN4)CC3)C2)CC1
InChIInChI=1S/C25H47N7O2/c1-30(2)18-19-7-9-20(10-8-19)23(33)28-21-5-3-6-22(17-21)29-25(34)32-15-13-31(14-16-32)24-26-11-4-12-27-24/h19-22,24,26-27H,3-18H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyPYKNNBKWRKZMKM-UHFFFAOYSA-N
XLogP0.98
TPSA91.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide (CID 170716280) is 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide is CN(C)CC1CCC(C(=O)NC2CCCC(NC(=O)N3CCN(C4NCCCN4)CC3)C2)CC1.
What is the InChIKey of 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide?
The InChIKey is PYKNNBKWRKZMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N7O2/c1-30(2)18-19-7-9-20(10-8-19)23(33)28-21-5-3-6-22(17-21)29-25(34)32-15-13-31(14-16-32)24-26-11-4-12-27-24/h19-22,24,26-27H,3-18H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide?
4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide has a molecular weight of 477.70 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diazinan-2-yl)-N-[3-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]cyclohexyl]piperazine-1-carboxamide is sourced from PubChem (CID 170716280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).