tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate

C28H40N4O3 — CID 91569312

IUPACtert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC(CCCc1cccnc1)CCCc1cccnc1
InChIInChI=1S/C28H40N4O3/c1-28(2,3)35-27(34)32-19-5-4-16-25(32)26(33)31-24(14-6-10-22-12-8-17-29-20-22)15-7-11-23-13-9-18-30-21-23/h8-9,12-13,17-18,20-21,24-25H,4-7,10-11,14-16,19H2,1-3H3,(H,31,33)
InChIKeyUOESJHSGPXDYFV-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.10
Rot. Bonds10

About tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate

tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 91569312) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID91569312
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Nametert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC(CCCc1cccnc1)CCCc1cccnc1
InChIInChI=1S/C28H40N4O3/c1-28(2,3)35-27(34)32-19-5-4-16-25(32)26(33)31-24(14-6-10-22-12-8-17-29-20-22)15-7-11-23-13-9-18-30-21-23/h8-9,12-13,17-18,20-21,24-25H,4-7,10-11,14-16,19H2,1-3H3,(H,31,33)
InChIKeyUOESJHSGPXDYFV-UHFFFAOYSA-N
XLogP5.10
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
CID 139893835
tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 169192376
tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18727502
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
CID 122152765
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
tert-butyl (2S)-2-[(4-methoxy-3-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 75467196
N-(1,7-diphenylheptan-4-yl)-1-(piperidine-4-carbonyl)piperidine-2-carboxamide
CID 18727492
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate (CID 91569312) is tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)NC(CCCc1cccnc1)CCCc1cccnc1.
What is the InChIKey of tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is UOESJHSGPXDYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-28(2,3)35-27(34)32-19-5-4-16-25(32)26(33)31-24(14-6-10-22-12-8-17-29-20-22)15-7-11-23-13-9-18-30-21-23/h8-9,12-13,17-18,20-21,24-25H,4-7,10-11,14-16,19H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 91569312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).