(3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine

C35H68N4 — CID 170018649

IUPAC(3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine
SMILESCCN1CCC[C@@H]1CN1CCC(C(C)(C)CCC(C)(C)C2CCN(C[C@@H]3CCCN(C(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C35H68N4/c1-9-38-20-11-13-32(38)28-37-24-16-31(17-25-37)35(7,8)19-18-34(5,6)30-14-22-36(23-15-30)26-29-12-10-21-39(27-29)33(2,3)4/h29-32H,9-28H2,1-8H3/t29-,32+/m0/s1
InChIKeyHATXWYGRGPTIGQ-BHDXBOSCSA-N
MW544.96 g/mol
LogP7.24
Rot. Bonds10

About (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine

(3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine (PubChem CID 170018649) has the molecular formula C35H68N4 and a molecular weight of 544.96 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine
PubChem CID170018649
Molecular FormulaC35H68N4
Molecular Weight544.96 g/mol
Exact Mass544.54
IUPAC Name(3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine
SMILESCCN1CCC[C@@H]1CN1CCC(C(C)(C)CCC(C)(C)C2CCN(C[C@@H]3CCCN(C(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C35H68N4/c1-9-38-20-11-13-32(38)28-37-24-16-31(17-25-37)35(7,8)19-18-34(5,6)30-14-22-36(23-15-30)26-29-12-10-21-39(27-29)33(2,3)4/h29-32H,9-28H2,1-8H3/t29-,32+/m0/s1
InChIKeyHATXWYGRGPTIGQ-BHDXBOSCSA-N
XLogP7.24
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine with MolForge

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Related Compounds

1-tert-butyl-4-[[(3R)-1-tert-butylpiperidin-3-yl]methyl]piperazine
CID 156550929
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 156551026
(3R)-1-tert-butyl-3-propylpiperidine
CID 171581901
1-tert-butyl-4-[2-(1-tert-butylazetidin-3-yl)ethyl]piperazine;(1R,5S)-3-tert-butyl-6-[(4-tert-butylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane;1-tert-butyl-4-[2-(1-tert-butylpiperidin-4-yl)ethyl]piperazine;1-tert-butyl-4-[2-(4-tert-butylpiperidin-1-yl)ethyl]piperidine;(1R,5S)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane;1-tert-butyl-4-[[(3S)-1-tert-butylpiperidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperazine;4-tert-butyl-1-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine;1,4-ditert-butylpiperidine
CID 167620888
(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]-1-propan-2-ylpiperidine
CID 156551481
1-(cyclopropylmethyl)-4-[2,5-dimethyl-5-(4-propan-2-ylpiperidin-1-yl)hexan-2-yl]piperidine
CID 139501573
2-(3,3-dimethylbutyl)-1-ethylpyrrolidine
CID 58110544
1-tert-butyl-4-[1-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperidin-4-yl]piperazine
CID 168727139
1-tert-butyl-3-(2-methylpropyl)piperidine
CID 170069578
1-tert-butyl-4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine
CID 156551482
1-tert-butyl-4-(cyclohexylmethyl)piperazine
CID 157130217
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
The IUPAC name of (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine (CID 170018649) is (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine.
What is the SMILES notation for (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
The canonical SMILES for (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine is CCN1CCC[C@@H]1CN1CCC(C(C)(C)CCC(C)(C)C2CCN(C[C@@H]3CCCN(C(C)(C)C)C3)CC2)CC1.
What is the InChIKey of (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
The InChIKey is HATXWYGRGPTIGQ-BHDXBOSCSA-N. The full InChI is InChI=1S/C35H68N4/c1-9-38-20-11-13-32(38)28-37-24-16-31(17-25-37)35(7,8)19-18-34(5,6)30-14-22-36(23-15-30)26-29-12-10-21-39(27-29)33(2,3)4/h29-32H,9-28H2,1-8H3/t29-,32+/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
(3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine has a molecular weight of 544.96 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-[[4-[5-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidin-4-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine is sourced from PubChem (CID 170018649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).