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

C28H40N4O3 — CID 68838775

IUPACtert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(CCCc2cccnc2)CCCc2cccnc2)CC1
InChIInChI=1S/C28H40N4O3/c1-28(2,3)35-27(34)32-18-14-24(15-19-32)26(33)31-25(12-4-8-22-10-6-16-29-20-22)13-5-9-23-11-7-17-30-21-23/h6-7,10-11,16-17,20-21,24-25H,4-5,8-9,12-15,18-19H2,1-3H3,(H,31,33)
InChIKeyGCUDJOSQIPFSTC-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.95
Rot. Bonds10

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

tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 68838775) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID68838775
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Nametert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(CCCc2cccnc2)CCCc2cccnc2)CC1
InChIInChI=1S/C28H40N4O3/c1-28(2,3)35-27(34)32-18-14-24(15-19-32)26(33)31-25(12-4-8-22-10-6-16-29-20-22)13-5-9-23-11-7-17-30-21-23/h6-7,10-11,16-17,20-21,24-25H,4-5,8-9,12-15,18-19H2,1-3H3,(H,31,33)
InChIKeyGCUDJOSQIPFSTC-UHFFFAOYSA-N
XLogP4.95
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid tert-butyl ester
CID 11754151
N,N-diisopropyl-3-phenyl-4-(4-phenylbutanamido)-2-(pyridin-3-yl)butanamide
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N,N-diisopropyl-3-phenyl-4-(3-((S)-1-phenylethyl)ureido)-2-(pyridin-3-yl)butanamide
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N,N-diisopropyl-3-phenyl-4-(3-phenylpropanamido)-2-(pyridin-3-yl)butanamide
CID 16067971
4-(3-(2-fluorophenyl)propanamido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16067972
N,N-diisopropyl-3-phenyl-4-(3-phenylbutanamido)-2-(pyridin-3-yl)butanamide
CID 16067973
N,N-diisopropyl-4-(3-phenethylureido)-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068305
N,N-diisopropyl-3-phenyl-4-(3-((R)-1-phenylethyl)ureido)-2-(pyridin-3-yl)butanamide
CID 16068309
N1,N1-diisopropyl-3-phenyl-N5-(3-phenylpropyl)-2-(pyridin-3-yl)pentanediamide
CID 16068517
N1,N1-diisopropyl-3-phenyl-N5-(1-phenylethyl)-2-(pyridin-3-yl)pentanediamide
CID 16068518
N1,N1-diisopropyl-N5-phenethyl-3-phenyl-2-(pyridin-3-yl)pentanediamide
CID 16068622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate (CID 68838775) is tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(CCCc2cccnc2)CCCc2cccnc2)CC1.
What is the InChIKey of tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is GCUDJOSQIPFSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-28(2,3)35-27(34)32-18-14-24(15-19-32)26(33)31-25(12-4-8-22-10-6-16-29-20-22)13-5-9-23-11-7-17-30-21-23/h6-7,10-11,16-17,20-21,24-25H,4-5,8-9,12-15,18-19H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 68838775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).