6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide

C41H49N5O3 — CID 156789711

IUPAC6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C2CCN(C3CN(C4CN(C(=O)CC56CC7CC(CC(C7)C5)C6)C4)C3)CC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C41H49N5O3/c42-40(48)36-10-11-37(43-39(36)31-6-8-35(9-7-31)49-34-4-2-1-3-5-34)30-12-14-44(15-13-30)32-23-45(24-32)33-25-46(26-33)38(47)22-41-19-27-16-28(20-41)18-29(17-27)21-41/h1-11,27-30,32-33H,12-26H2,(H2,42,48)
InChIKeyWDEGAFGQFDCXPY-UHFFFAOYSA-N
MW659.88 g/mol
LogP6.32
Rot. Bonds9

About 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide

6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide (PubChem CID 156789711) has the molecular formula C41H49N5O3 and a molecular weight of 659.88 g/mol. Its IUPAC name is 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide
PubChem CID156789711
Molecular FormulaC41H49N5O3
Molecular Weight659.88 g/mol
Exact Mass659.38
IUPAC Name6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C2CCN(C3CN(C4CN(C(=O)CC56CC7CC(CC(C7)C5)C6)C4)C3)CC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C41H49N5O3/c42-40(48)36-10-11-37(43-39(36)31-6-8-35(9-7-31)49-34-4-2-1-3-5-34)30-12-14-44(15-13-30)32-23-45(24-32)33-25-46(26-33)38(47)22-41-19-27-16-28(20-41)18-29(17-27)21-41/h1-11,27-30,32-33H,12-26H2,(H2,42,48)
InChIKeyWDEGAFGQFDCXPY-UHFFFAOYSA-N
XLogP6.32
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone
CID 166940891
2-(1-adamantyl)-1-[3-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]azetidin-1-yl]ethanone
CID 166940793
6-(3,3-dimethylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639757
1-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)ethanone
CID 170075078
6-(3-methoxy-1-prop-2-enoylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639729
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150012
1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone
CID 170074803
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846
2-(1-adamantyl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 108753633
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 145372173
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
1-[1-(2-naphthalen-2-yloxyacetyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153963

Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide (CID 156789711) is 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide is NC(=O)c1ccc(C2CCN(C3CN(C4CN(C(=O)CC56CC7CC(CC(C7)C5)C6)C4)C3)CC2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
The InChIKey is WDEGAFGQFDCXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O3/c42-40(48)36-10-11-37(43-39(36)31-6-8-35(9-7-31)49-34-4-2-1-3-5-34)30-12-14-44(15-13-30)32-23-45(24-32)33-25-46(26-33)38(47)22-41-19-27-16-28(20-41)18-29(17-27)21-41/h1-11,27-30,32-33H,12-26H2,(H2,42,48).
What are the key properties of 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide has a molecular weight of 659.88 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 156789711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).