[4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone

C38H73N5O — CID 170221518

IUPAC[4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)CC1CCN(C(=O)N2CCN(C(C)CC3CN(CC(C)CC(C)(C)N4CCC(C(C)C)C4)CC3C(C)C)CC2)CC1
InChIInChI=1S/C38H73N5O/c1-28(2)21-33-11-14-41(15-12-33)37(44)42-19-17-40(18-20-42)32(8)22-35-25-39(27-36(35)30(5)6)24-31(7)23-38(9,10)43-16-13-34(26-43)29(3)4/h28-36H,11-27H2,1-10H3
InChIKeyCGILJCHJTCOOSB-UHFFFAOYSA-N
MW616.04 g/mol
LogP7.25
Rot. Bonds12

About [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone

[4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 170221518) has the molecular formula C38H73N5O and a molecular weight of 616.04 g/mol. Its IUPAC name is [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone
PubChem CID170221518
Molecular FormulaC38H73N5O
Molecular Weight616.04 g/mol
Exact Mass615.58
IUPAC Name[4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)CC1CCN(C(=O)N2CCN(C(C)CC3CN(CC(C)CC(C)(C)N4CCC(C(C)C)C4)CC3C(C)C)CC2)CC1
InChIInChI=1S/C38H73N5O/c1-28(2)21-33-11-14-41(15-12-33)37(44)42-19-17-40(18-20-42)32(8)22-35-25-39(27-36(35)30(5)6)24-31(7)23-38(9,10)43-16-13-34(26-43)29(3)4/h28-36H,11-27H2,1-10H3
InChIKeyCGILJCHJTCOOSB-UHFFFAOYSA-N
XLogP7.25
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.04
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone (CID 170221518) is [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone is CC(C)CC1CCN(C(=O)N2CCN(C(C)CC3CN(CC(C)CC(C)(C)N4CCC(C(C)C)C4)CC3C(C)C)CC2)CC1.
What is the InChIKey of [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is CGILJCHJTCOOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73N5O/c1-28(2)21-33-11-14-41(15-12-33)37(44)42-19-17-40(18-20-42)32(8)22-35-25-39(27-36(35)30(5)6)24-31(7)23-38(9,10)43-16-13-34(26-43)29(3)4/h28-36H,11-27H2,1-10H3.
What are the key properties of [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone?
[4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 616.04 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-[2,4-dimethyl-4-(3-propan-2-ylpyrrolidin-1-yl)pentyl]-4-propan-2-ylpyrrolidin-3-yl]propan-2-yl]piperazin-1-yl]-[4-(2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 170221518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).