1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate

C35H68N8O4 — CID 137395427

IUPAC1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate
SMILESCC(C)OC(=O)NC1(CN2CCN(C)CC2CC(C)OC(=O)NC2(CN3CCN(C)C(C)C3)CCN(C)CC2)CCN(C(C)C)CC1
InChIInChI=1S/C35H68N8O4/c1-27(2)42-16-12-35(13-17-42,36-32(44)46-28(3)4)26-43-21-18-39(8)24-31(43)22-30(6)47-33(45)37-34(10-14-38(7)15-11-34)25-41-20-19-40(9)29(5)23-41/h27-31H,10-26H2,1-9H3,(H,36,44)(H,37,45)
InChIKeySQAOBSLMHOHZKM-UHFFFAOYSA-N
MW664.98 g/mol
LogP2.59
Rot. Bonds11

About 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate

1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate (PubChem CID 137395427) has the molecular formula C35H68N8O4 and a molecular weight of 664.98 g/mol. Its IUPAC name is 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Name1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate
PubChem CID137395427
Molecular FormulaC35H68N8O4
Molecular Weight664.98 g/mol
Exact Mass664.54
IUPAC Name1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate
SMILESCC(C)OC(=O)NC1(CN2CCN(C)CC2CC(C)OC(=O)NC2(CN3CCN(C)C(C)C3)CCN(C)CC2)CCN(C(C)C)CC1
InChIInChI=1S/C35H68N8O4/c1-27(2)42-16-12-35(13-17-42,36-32(44)46-28(3)4)26-43-21-18-39(8)24-31(43)22-30(6)47-33(45)37-34(10-14-38(7)15-11-34)25-41-20-19-40(9)29(5)23-41/h27-31H,10-26H2,1-9H3,(H,36,44)(H,37,45)
InChIKeySQAOBSLMHOHZKM-UHFFFAOYSA-N
XLogP2.59
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.98
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate?
The IUPAC name of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate (CID 137395427) is 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate?
The canonical SMILES for 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate is CC(C)OC(=O)NC1(CN2CCN(C)CC2CC(C)OC(=O)NC2(CN3CCN(C)C(C)C3)CCN(C)CC2)CCN(C(C)C)CC1.
What is the InChIKey of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate?
The InChIKey is SQAOBSLMHOHZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68N8O4/c1-27(2)42-16-12-35(13-17-42,36-32(44)46-28(3)4)26-43-21-18-39(8)24-31(43)22-30(6)47-33(45)37-34(10-14-38(7)15-11-34)25-41-20-19-40(9)29(5)23-41/h27-31H,10-26H2,1-9H3,(H,36,44)(H,37,45).
What are the key properties of 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate?
1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate has a molecular weight of 664.98 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazin-2-yl]propan-2-yl N-[4-[(3,4-dimethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 137395427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).