[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

C30H40N4O8 — CID 18655692

IUPAC[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCCOC(=O)C(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)C(=O)OCCCC)cn3)CC2)nc1
InChIInChI=1S/C30H40N4O8/c1-5-7-17-39-27(35)21(3)41-29(37)23-9-11-25(31-19-23)33-13-15-34(16-14-33)26-12-10-24(20-32-26)30(38)42-22(4)28(36)40-18-8-6-2/h9-12,19-22H,5-8,13-18H2,1-4H3/t21-,22?/m0/s1
InChIKeyLWCKNCXPRULWLE-HMTLIYDFSA-N
MW584.67 g/mol
LogP3.58
Rot. Bonds14

About [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 18655692) has the molecular formula C30H40N4O8 and a molecular weight of 584.67 g/mol. Its IUPAC name is [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID18655692
Molecular FormulaC30H40N4O8
Molecular Weight584.67 g/mol
Exact Mass584.28
IUPAC Name[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCCOC(=O)C(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)C(=O)OCCCC)cn3)CC2)nc1
InChIInChI=1S/C30H40N4O8/c1-5-7-17-39-27(35)21(3)41-29(37)23-9-11-25(31-19-23)33-13-15-34(16-14-33)26-12-10-24(20-32-26)30(38)42-22(4)28(36)40-18-8-6-2/h9-12,19-22H,5-8,13-18H2,1-4H3/t21-,22?/m0/s1
InChIKeyLWCKNCXPRULWLE-HMTLIYDFSA-N
XLogP3.58
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655702
[(2R)-nonan-2-yl] 6-[4-[5-[(2R)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655689
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262
1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]propan-1-one
CID 102546833
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
N-propan-2-yl-6-(4-propylpiperazin-1-yl)pyridine-3-carboxamide
CID 168923141
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (CID 18655692) is [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is CCCCOC(=O)C(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)C(=O)OCCCC)cn3)CC2)nc1.
What is the InChIKey of [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is LWCKNCXPRULWLE-HMTLIYDFSA-N. The full InChI is InChI=1S/C30H40N4O8/c1-5-7-17-39-27(35)21(3)41-29(37)23-9-11-25(31-19-23)33-13-15-34(16-14-33)26-12-10-24(20-32-26)30(38)42-22(4)28(36)40-18-8-6-2/h9-12,19-22H,5-8,13-18H2,1-4H3/t21-,22?/m0/s1.
What are the key properties of [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 584.67 g/mol, XLogP of 3.58, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 18655692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).