(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C27H40N4O3 — CID 15984478

IUPAC(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)C(C)(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C27H40N4O3/c1-27(2,3)26(33)29-21-14-19(15-28-16-21)25(32)31(22-10-11-22)18-20-17-30(12-7-13-34-4)24-9-6-5-8-23(20)24/h5-6,8-9,17,19,21-22,28H,7,10-16,18H2,1-4H3,(H,29,33)/t19-,21+/m0/s1
InChIKeyRTNKJPDXSNPCMI-PZJWPPBQSA-N
MW468.64 g/mol
LogP3.31
Rot. Bonds9

About (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 15984478) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
PubChem CID15984478
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)C(C)(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C27H40N4O3/c1-27(2,3)26(33)29-21-14-19(15-28-16-21)25(32)31(22-10-11-22)18-20-17-30(12-7-13-34-4)24-9-6-5-8-23(20)24/h5-6,8-9,17,19,21-22,28H,7,10-16,18H2,1-4H3,(H,29,33)/t19-,21+/m0/s1
InChIKeyRTNKJPDXSNPCMI-PZJWPPBQSA-N
XLogP3.31
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.31
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)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 15984478) is (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)C(C)(C)C)C2)C2CC2)c2ccccc21.
What is the InChIKey of (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is RTNKJPDXSNPCMI-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-27(2,3)26(33)29-21-14-19(15-28-16-21)25(32)31(22-10-11-22)18-20-17-30(12-7-13-34-4)24-9-6-5-8-23(20)24/h5-6,8-9,17,19,21-22,28H,7,10-16,18H2,1-4H3,(H,29,33)/t19-,21+/m0/s1.
What are the key properties of (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 15984478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).