tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate

C30H44N4O3 — CID 53385410

IUPACtert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESCOCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C30H44N4O3/c1-23-19-32(15-14-31(23)21-25-10-8-7-9-11-25)28-13-12-27(18-26(28)22-36-6)34-17-16-33(20-24(34)2)29(35)37-30(3,4)5/h7-13,18,23-24H,14-17,19-22H2,1-6H3/t23-,24-/m0/s1
InChIKeyBXVNNLMRTUUJEF-ZEQRLZLVSA-N
MW508.71 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 53385410) has the molecular formula C30H44N4O3 and a molecular weight of 508.71 g/mol. Its IUPAC name is tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
PubChem CID53385410
Molecular FormulaC30H44N4O3
Molecular Weight508.71 g/mol
Exact Mass508.34
IUPAC Nametert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESCOCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C30H44N4O3/c1-23-19-32(15-14-31(23)21-25-10-8-7-9-11-25)28-13-12-27(18-26(28)22-36-6)34-17-16-33(20-24(34)2)29(35)37-30(3,4)5/h7-13,18,23-24H,14-17,19-22H2,1-6H3/t23-,24-/m0/s1
InChIKeyBXVNNLMRTUUJEF-ZEQRLZLVSA-N
XLogP4.99
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
CID 53385358
tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385422
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide
CID 53385476
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate
CID 178116354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate (CID 53385410) is tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate is COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1.
What is the InChIKey of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is BXVNNLMRTUUJEF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H44N4O3/c1-23-19-32(15-14-31(23)21-25-10-8-7-9-11-25)28-13-12-27(18-26(28)22-36-6)34-17-16-33(20-24(34)2)29(35)37-30(3,4)5/h7-13,18,23-24H,14-17,19-22H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 508.71 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 53385410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).