(3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide

C28H42N4O3 — CID 24876739

IUPAC(3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C28H42N4O3/c1-20(2)11-12-30-27(33)21-15-22(17-29-16-21)28(34)32(24-9-10-24)19-23-18-31(13-6-14-35-3)26-8-5-4-7-25(23)26/h4-5,7-8,18,20-22,24,29H,6,9-17,19H2,1-3H3,(H,30,33)/t21-,22+/m0/s1
InChIKeyIFZQRFCQFJAXPF-FCHUYYIVSA-N
MW482.67 g/mol
LogP3.56
Rot. Bonds12

About (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide (PubChem CID 24876739) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
PubChem CID24876739
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name(3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C28H42N4O3/c1-20(2)11-12-30-27(33)21-15-22(17-29-16-21)28(34)32(24-9-10-24)19-23-18-31(13-6-14-35-3)26-8-5-4-7-25(23)26/h4-5,7-8,18,20-22,24,29H,6,9-17,19H2,1-3H3,(H,30,33)/t21-,22+/m0/s1
InChIKeyIFZQRFCQFJAXPF-FCHUYYIVSA-N
XLogP3.56
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide (CID 24876739) is (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21.
What is the InChIKey of (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The InChIKey is IFZQRFCQFJAXPF-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-20(2)11-12-30-27(33)21-15-22(17-29-16-21)28(34)32(24-9-10-24)19-23-18-31(13-6-14-35-3)26-8-5-4-7-25(23)26/h4-5,7-8,18,20-22,24,29H,6,9-17,19H2,1-3H3,(H,30,33)/t21-,22+/m0/s1.
What are the key properties of (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
(3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide has a molecular weight of 482.67 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 24876739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).