tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate

C28H40N4O3 — CID 68838773

IUPACtert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
SMILESCCC(c1cccnc1)C(CCCc1cccnc1)NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H40N4O3/c1-5-24(23-11-8-16-30-20-23)25(12-6-9-21-10-7-15-29-19-21)31-26(33)22-13-17-32(18-14-22)27(34)35-28(2,3)4/h7-8,10-11,15-16,19-20,22,24-25H,5-6,9,12-14,17-18H2,1-4H3,(H,31,33)
InChIKeyYJYSNMQIAKZVSN-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.12
Rot. Bonds9

About tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 68838773) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID68838773
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Nametert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
SMILESCCC(c1cccnc1)C(CCCc1cccnc1)NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H40N4O3/c1-5-24(23-11-8-16-30-20-23)25(12-6-9-21-10-7-15-29-19-21)31-26(33)22-13-17-32(18-14-22)27(34)35-28(2,3)4/h7-8,10-11,15-16,19-20,22,24-25H,5-6,9,12-14,17-18H2,1-4H3,(H,31,33)
InChIKeyYJYSNMQIAKZVSN-UHFFFAOYSA-N
XLogP5.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate (CID 68838773) is tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate is CCC(c1cccnc1)C(CCCc1cccnc1)NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is YJYSNMQIAKZVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-5-24(23-11-8-16-30-20-23)25(12-6-9-21-10-7-15-29-19-21)31-26(33)22-13-17-32(18-14-22)27(34)35-28(2,3)4/h7-8,10-11,15-16,19-20,22,24-25H,5-6,9,12-14,17-18H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 68838773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).