(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C28H36N4O3 — CID 58170906

IUPAC(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIInChI=1S/C28H36N4O3/c1-30-14-11-20(16-27(30)33)23-10-12-29-17-25(23)28(34)32(22-8-9-22)19-21-18-31(13-5-15-35-2)26-7-4-3-6-24(21)26/h3-4,6-7,11,14,16,18,22-23,25,29H,5,8-10,12-13,15,17,19H2,1-2H3/t23?,25-/m0/s1
InChIKeyJZXHVNKYCRZJGN-YNMFNDETSA-N
MW476.62 g/mol
LogP3.26
Rot. Bonds9

About (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 58170906) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID58170906
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIInChI=1S/C28H36N4O3/c1-30-14-11-20(16-27(30)33)23-10-12-29-17-25(23)28(34)32(22-8-9-22)19-21-18-31(13-5-15-35-2)26-7-4-3-6-24(21)26/h3-4,6-7,11,14,16,18,22-23,25,29H,5,8-10,12-13,15,17,19H2,1-2H3/t23?,25-/m0/s1
InChIKeyJZXHVNKYCRZJGN-YNMFNDETSA-N
XLogP3.26
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 58170906) is (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21.
What is the InChIKey of (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is JZXHVNKYCRZJGN-YNMFNDETSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-30-14-11-20(16-27(30)33)23-10-12-29-17-25(23)28(34)32(22-8-9-22)19-21-18-31(13-5-15-35-2)26-7-4-3-6-24(21)26/h3-4,6-7,11,14,16,18,22-23,25,29H,5,8-10,12-13,15,17,19H2,1-2H3/t23?,25-/m0/s1.
What are the key properties of (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 58170906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).