tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C34H51N5O6 — CID 163811468

IUPACtert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2CC(C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)cnn1-c1ccccc1
InChIInChI=1S/C34H51N5O6/c1-25(2)22-38(32(41)29-21-35-39(27-12-8-7-9-13-27)30(29)14-10-11-17-43-6)28-20-26(31(40)36-15-18-44-19-16-36)23-37(24-28)33(42)45-34(3,4)5/h7-9,12-13,21,25-26,28H,10-11,14-20,22-24H2,1-6H3/t26?,28-/m0/s1
InChIKeyNNQRJRLCWJYERK-RXBHZZDJSA-N
MW625.81 g/mol
LogP4.42
Rot. Bonds11

About tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 163811468) has the molecular formula C34H51N5O6 and a molecular weight of 625.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID163811468
Molecular FormulaC34H51N5O6
Molecular Weight625.81 g/mol
Exact Mass625.38
IUPAC Nametert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2CC(C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)cnn1-c1ccccc1
InChIInChI=1S/C34H51N5O6/c1-25(2)22-38(32(41)29-21-35-39(27-12-8-7-9-13-27)30(29)14-10-11-17-43-6)28-20-26(31(40)36-15-18-44-19-16-36)23-37(24-28)33(42)45-34(3,4)5/h7-9,12-13,21,25-26,28H,10-11,14-20,22-24H2,1-6H3/t26?,28-/m0/s1
InChIKeyNNQRJRLCWJYERK-RXBHZZDJSA-N
XLogP4.42
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 163811468) is tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2CC(C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)cnn1-c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is NNQRJRLCWJYERK-RXBHZZDJSA-N. The full InChI is InChI=1S/C34H51N5O6/c1-25(2)22-38(32(41)29-21-35-39(27-12-8-7-9-13-27)30(29)14-10-11-17-43-6)28-20-26(31(40)36-15-18-44-19-16-36)23-37(24-28)33(42)45-34(3,4)5/h7-9,12-13,21,25-26,28H,10-11,14-20,22-24H2,1-6H3/t26?,28-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 625.81 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 163811468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).