tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate

C38H50N4O4 — CID 18727502

IUPACtert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(Cc2cccnc2)C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1
InChIInChI=1S/C38H50N4O4/c1-38(2,3)46-37(45)42-25-22-32(23-26-42)35(43)41-34(27-31-19-12-24-39-28-31)36(44)40-33(20-10-17-29-13-6-4-7-14-29)21-11-18-30-15-8-5-9-16-30/h4-9,12-16,19,24,28,32-34H,10-11,17-18,20-23,25-27H2,1-3H3,(H,40,44)(H,41,43)
InChIKeySFGJVJHCPQCBKS-UHFFFAOYSA-N
MW626.84 g/mol
LogP6.29
Rot. Bonds14

About tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 18727502) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID18727502
Molecular FormulaC38H50N4O4
Molecular Weight626.84 g/mol
Exact Mass626.38
IUPAC Nametert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(Cc2cccnc2)C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1
InChIInChI=1S/C38H50N4O4/c1-38(2,3)46-37(45)42-25-22-32(23-26-42)35(43)41-34(27-31-19-12-24-39-28-31)36(44)40-33(20-10-17-29-13-6-4-7-14-29)21-11-18-30-15-8-5-9-16-30/h4-9,12-16,19,24,28,32-34H,10-11,17-18,20-23,25-27H2,1-3H3,(H,40,44)(H,41,43)
InChIKeySFGJVJHCPQCBKS-UHFFFAOYSA-N
XLogP6.29
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 161413603
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 91569312
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158093102
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 22949393
2-amino-N-(1,7-diphenylheptan-4-yl)-3-pyridin-3-ylpropanamide
CID 18727468
1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 162170032
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 18727502) is tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(Cc2cccnc2)C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is SFGJVJHCPQCBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-38(2,3)46-37(45)42-25-22-32(23-26-42)35(43)41-34(27-31-19-12-24-39-28-31)36(44)40-33(20-10-17-29-13-6-4-7-14-29)21-11-18-30-15-8-5-9-16-30/h4-9,12-16,19,24,28,32-34H,10-11,17-18,20-23,25-27H2,1-3H3,(H,40,44)(H,41,43).
What are the key properties of tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 626.84 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 18727502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).