1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one

C38H47N5O3 — CID 23589117

IUPAC1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)C2)CC1
InChIInChI=1S/C38H47N5O3/c1-28(2)24-36(44)40-20-22-42(23-21-40)37(45)31-14-9-17-43(27-31)33-15-18-41(19-16-33)38(46)32-25-34(29-10-5-3-6-11-29)39-35(26-32)30-12-7-4-8-13-30/h3-8,10-13,25-26,28,31,33H,9,14-24,27H2,1-2H3/t31-/m1/s1
InChIKeyYDNFFCMBEGTVGH-WJOKGBTCSA-N
MW621.83 g/mol
LogP5.45
Rot. Bonds7

About 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 23589117) has the molecular formula C38H47N5O3 and a molecular weight of 621.83 g/mol. Its IUPAC name is 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID23589117
Molecular FormulaC38H47N5O3
Molecular Weight621.83 g/mol
Exact Mass621.37
IUPAC Name1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)C2)CC1
InChIInChI=1S/C38H47N5O3/c1-28(2)24-36(44)40-20-22-42(23-21-40)37(45)31-14-9-17-43(27-31)33-15-18-41(19-16-33)38(46)32-25-34(29-10-5-3-6-11-29)39-35(26-32)30-12-7-4-8-13-30/h3-8,10-13,25-26,28,31,33H,9,14-24,27H2,1-2H3/t31-/m1/s1
InChIKeyYDNFFCMBEGTVGH-WJOKGBTCSA-N
XLogP5.45
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (CID 23589117) is 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)C2)CC1.
What is the InChIKey of 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is YDNFFCMBEGTVGH-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H47N5O3/c1-28(2)24-36(44)40-20-22-42(23-21-40)37(45)31-14-9-17-43(27-31)33-15-18-41(19-16-33)38(46)32-25-34(29-10-5-3-6-11-29)39-35(26-32)30-12-7-4-8-13-30/h3-8,10-13,25-26,28,31,33H,9,14-24,27H2,1-2H3/t31-/m1/s1.
What are the key properties of 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 621.83 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 23589117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).