(3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C34H37N3O3 — CID 11992441

IUPAC(3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc3c2oc2ccccc23)C2CC2)c2ccccc21
InChIInChI=1S/C34H37N3O3/c1-39-19-7-18-36-21-23(25-8-2-4-12-31(25)36)22-37(24-14-15-24)34(38)30-20-35-17-16-26(30)28-10-6-11-29-27-9-3-5-13-32(27)40-33(28)29/h2-6,8-13,21,24,26,30,35H,7,14-20,22H2,1H3/t26-,30+/m1/s1
InChIKeyUELQBSSPCNVZHS-VIZCGCQYSA-N
MW535.69 g/mol
LogP6.46
Rot. Bonds9

About (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 11992441) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
PubChem CID11992441
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Name(3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc3c2oc2ccccc23)C2CC2)c2ccccc21
InChIInChI=1S/C34H37N3O3/c1-39-19-7-18-36-21-23(25-8-2-4-12-31(25)36)22-37(24-14-15-24)34(38)30-20-35-17-16-26(30)28-10-6-11-29-27-9-3-5-13-32(27)40-33(28)29/h2-6,8-13,21,24,26,30,35H,7,14-20,22H2,1H3/t26-,30+/m1/s1
InChIKeyUELQBSSPCNVZHS-VIZCGCQYSA-N
XLogP6.46
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
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 (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 11992441) is (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc3c2oc2ccccc23)C2CC2)c2ccccc21.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is UELQBSSPCNVZHS-VIZCGCQYSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-39-19-7-18-36-21-23(25-8-2-4-12-31(25)36)22-37(24-14-15-24)34(38)30-20-35-17-16-26(30)28-10-6-11-29-27-9-3-5-13-32(27)40-33(28)29/h2-6,8-13,21,24,26,30,35H,7,14-20,22H2,1H3/t26-,30+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-4-dibenzofuran-4-yl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 11992441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).