1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane

C39H78N6O2 — CID 135174764

IUPAC1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane
SMILESCC(C)(C)OCCN1CCN(CC2CCN(C(C)(C)CCC(C)(C)OCCN3CCCN(CC4CN(C(C)(C)C)C4)CC3)CC2)CC1
InChIInChI=1S/C39H78N6O2/c1-36(2,3)45-32-35(33-45)31-42-17-11-16-40(20-23-42)27-29-47-39(9,10)15-14-38(7,8)44-18-12-34(13-19-44)30-43-24-21-41(22-25-43)26-28-46-37(4,5)6/h34-35H,11-33H2,1-10H3
InChIKeyCDSALYSIEIMJGS-UHFFFAOYSA-N
MW663.09 g/mol
LogP5.22
Rot. Bonds15

About 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane

1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane (PubChem CID 135174764) has the molecular formula C39H78N6O2 and a molecular weight of 663.09 g/mol. Its IUPAC name is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane
PubChem CID135174764
Molecular FormulaC39H78N6O2
Molecular Weight663.09 g/mol
Exact Mass662.62
IUPAC Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane
SMILESCC(C)(C)OCCN1CCN(CC2CCN(C(C)(C)CCC(C)(C)OCCN3CCCN(CC4CN(C(C)(C)C)C4)CC3)CC2)CC1
InChIInChI=1S/C39H78N6O2/c1-36(2,3)45-32-35(33-45)31-42-17-11-16-40(20-23-42)27-29-47-39(9,10)15-14-38(7,8)44-18-12-34(13-19-44)30-43-24-21-41(22-25-43)26-28-46-37(4,5)6/h34-35H,11-33H2,1-10H3
InChIKeyCDSALYSIEIMJGS-UHFFFAOYSA-N
XLogP5.22
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.09
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane with MolForge

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Related Compounds

1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
CID 146526531
1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane
CID 140899205
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
CID 172511697
1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperazine
CID 154957359
1-tert-butyl-4-[[1-[2,5-dimethyl-5-[4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]piperazin-1-yl]hexan-2-yl]piperidin-4-yl]methyl]piperazine
CID 170018752
1-tert-butyl-4-(cyclohexylmethyl)piperazine
CID 157130217
1-tert-butyl-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
CID 139475119
3-[2-(azetidin-1-yl)-2-methylpropyl]-1-tert-butylazetidine
CID 155158020
1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine
CID 155244121
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine
CID 59691701
1-tert-butyl-4-[[(3R)-1-tert-butylpiperidin-3-yl]methyl]piperazine
CID 156550929

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane?
The IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane (CID 135174764) is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane?
The canonical SMILES for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane is CC(C)(C)OCCN1CCN(CC2CCN(C(C)(C)CCC(C)(C)OCCN3CCCN(CC4CN(C(C)(C)C)C4)CC3)CC2)CC1.
What is the InChIKey of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane?
The InChIKey is CDSALYSIEIMJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N6O2/c1-36(2,3)45-32-35(33-45)31-42-17-11-16-40(20-23-42)27-29-47-39(9,10)15-14-38(7,8)44-18-12-34(13-19-44)30-43-24-21-41(22-25-43)26-28-46-37(4,5)6/h34-35H,11-33H2,1-10H3.
What are the key properties of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane?
1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane has a molecular weight of 663.09 g/mol, XLogP of 5.22, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[2,5-dimethyl-5-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]hexan-2-yl]oxyethyl]-1,4-diazepane is sourced from PubChem (CID 135174764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).