tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate

C27H40N4O4 — CID 69074285

IUPACtert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C27H40N4O4/c1-27(2,3)35-26(33)30-19-14-18(15-28-16-19)25(32)31(20-11-12-20)24(10-7-13-34-4)22-17-29-23-9-6-5-8-21(22)23/h5-6,8-9,17-20,24,28-29H,7,10-16H2,1-4H3,(H,30,33)/t18-,19+,24?/m0/s1
InChIKeyUOZCVZBBBXUSEB-ZJWBFHOUSA-N
MW484.64 g/mol
LogP4.13
Rot. Bonds9

About tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate (PubChem CID 69074285) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate
PubChem CID69074285
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Nametert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C27H40N4O4/c1-27(2,3)35-26(33)30-19-14-18(15-28-16-19)25(32)31(20-11-12-20)24(10-7-13-34-4)22-17-29-23-9-6-5-8-21(22)23/h5-6,8-9,17-20,24,28-29H,7,10-16H2,1-4H3,(H,30,33)/t18-,19+,24?/m0/s1
InChIKeyUOZCVZBBBXUSEB-ZJWBFHOUSA-N
XLogP4.13
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
CID 90742573
(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide
CID 90685428
(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
CID 90912421
(3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide
CID 69065629
(3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
CID 67273635
tert-butyl N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 70320366
tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69066986
2-methoxyethyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69065258
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 15984478
tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 11489009
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate (CID 69074285) is tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate is COCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate?
The InChIKey is UOZCVZBBBXUSEB-ZJWBFHOUSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-27(2,3)35-26(33)30-19-14-18(15-28-16-19)25(32)31(20-11-12-20)24(10-7-13-34-4)22-17-29-23-9-6-5-8-21(22)23/h5-6,8-9,17-20,24,28-29H,7,10-16H2,1-4H3,(H,30,33)/t18-,19+,24?/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate has a molecular weight of 484.64 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 69074285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).