(1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane

C36H70N6 — CID 167088972

IUPAC(1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCN([C@H](C)C2CCN(C(C)CCC(C)N3CCC(CCCN4C[C@H]5C[C@@H]4CN5C(C)C)CC3)CC2)CC1
InChIInChI=1S/C36H70N6/c1-28(2)37-21-23-40(24-22-37)32(7)34-14-19-39(20-15-34)31(6)11-10-30(5)38-17-12-33(13-18-38)9-8-16-41-26-36-25-35(41)27-42(36)29(3)4/h28-36H,8-27H2,1-7H3/t30?,31?,32-,35-,36-/m1/s1
InChIKeyZTHPOBHDCQUVQW-IVIJPTHNSA-N
MW587.00 g/mol
LogP5.33
Rot. Bonds13

About (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane

(1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 167088972) has the molecular formula C36H70N6 and a molecular weight of 587.00 g/mol. Its IUPAC name is (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID167088972
Molecular FormulaC36H70N6
Molecular Weight587.00 g/mol
Exact Mass586.57
IUPAC Name(1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCN([C@H](C)C2CCN(C(C)CCC(C)N3CCC(CCCN4C[C@H]5C[C@@H]4CN5C(C)C)CC3)CC2)CC1
InChIInChI=1S/C36H70N6/c1-28(2)37-21-23-40(24-22-37)32(7)34-14-19-39(20-15-34)31(6)11-10-30(5)38-17-12-33(13-18-38)9-8-16-41-26-36-25-35(41)27-42(36)29(3)4/h28-36H,8-27H2,1-7H3/t30?,31?,32-,35-,36-/m1/s1
InChIKeyZTHPOBHDCQUVQW-IVIJPTHNSA-N
XLogP5.33
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane (CID 167088972) is (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)N1CCN([C@H](C)C2CCN(C(C)CCC(C)N3CCC(CCCN4C[C@H]5C[C@@H]4CN5C(C)C)CC3)CC2)CC1.
What is the InChIKey of (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ZTHPOBHDCQUVQW-IVIJPTHNSA-N. The full InChI is InChI=1S/C36H70N6/c1-28(2)37-21-23-40(24-22-37)32(7)34-14-19-39(20-15-34)31(6)11-10-30(5)38-17-12-33(13-18-38)9-8-16-41-26-36-25-35(41)27-42(36)29(3)4/h28-36H,8-27H2,1-7H3/t30?,31?,32-,35-,36-/m1/s1.
What are the key properties of (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane?
(1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 587.00 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-propan-2-yl-5-[3-[1-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 167088972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).