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

C27H40N4O3 — CID 118709235

IUPAC(3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C27H40N4O3/c1-19(2)13-26(32)29-22-14-20(15-28-16-22)27(33)31(23-9-10-23)18-21-17-30(11-6-12-34-3)25-8-5-4-7-24(21)25/h4-5,7-8,17,19-20,22-23,28H,6,9-16,18H2,1-3H3,(H,29,32)/t20-,22+/m1/s1
InChIKeyNPNSFUVCVVSOOL-IRLDBZIGSA-N
MW468.64 g/mol
LogP3.31
Rot. Bonds11

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

(3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide (PubChem CID 118709235) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
PubChem CID118709235
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C27H40N4O3/c1-19(2)13-26(32)29-22-14-20(15-28-16-22)27(33)31(23-9-10-23)18-21-17-30(11-6-12-34-3)25-8-5-4-7-24(21)25/h4-5,7-8,17,19-20,22-23,28H,6,9-16,18H2,1-3H3,(H,29,32)/t20-,22+/m1/s1
InChIKeyNPNSFUVCVVSOOL-IRLDBZIGSA-N
XLogP3.31
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
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 (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide (CID 118709235) is (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21.
What is the InChIKey of (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
The InChIKey is NPNSFUVCVVSOOL-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-19(2)13-26(32)29-22-14-20(15-28-16-22)27(33)31(23-9-10-23)18-21-17-30(11-6-12-34-3)25-8-5-4-7-24(21)25/h4-5,7-8,17,19-20,22-23,28H,6,9-16,18H2,1-3H3,(H,29,32)/t20-,22+/m1/s1.
What are the key properties of (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide?
(3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide is sourced from PubChem (CID 118709235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).