tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate

C27H42N4O4 — CID 70320366

IUPACtert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
SMILESCOCCCN1CC(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C27H42N4O4/c1-27(2,3)35-26(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/h5-6,8-9,19-22,28H,7,10-18H2,1-4H3,(H,29,33)/t19-,20?,21+/m0/s1
InChIKeyIKNPDCVBPIDZJX-SIGULFFNSA-N
MW486.66 g/mol
LogP3.12
Rot. Bonds9

About tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate (PubChem CID 70320366) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
PubChem CID70320366
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Nametert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
SMILESCOCCCN1CC(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21
InChIInChI=1S/C27H42N4O4/c1-27(2,3)35-26(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/h5-6,8-9,19-22,28H,7,10-18H2,1-4H3,(H,29,33)/t19-,20?,21+/m0/s1
InChIKeyIKNPDCVBPIDZJX-SIGULFFNSA-N
XLogP3.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide
CID 70319710
tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69066986
tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate
CID 69074285
(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
CID 70325563
2-methoxyethyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69065258
2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid
CID 70951532
(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 15984478
N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]piperidine-3-carboxamide
CID 69066967
(3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
CID 118709235
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957
(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 15984686
(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide
CID 90685428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate (CID 70320366) is tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate is COCCCN1CC(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?
The InChIKey is IKNPDCVBPIDZJX-SIGULFFNSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-27(2,3)35-26(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/h5-6,8-9,19-22,28H,7,10-18H2,1-4H3,(H,29,33)/t19-,20?,21+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate has a molecular weight of 486.66 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 70320366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).