N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide

C45H60N4O2 — CID 166985209

IUPACN-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide
SMILESCN1CC(NC(=O)CC23CC4CC(CN5CCC[C@@H](NC(=O)C67CC8CC(C6)CC(c6ccccc6)(C8)C7)C5)(C2)CC(c2ccccc2)(C4)C3)C1
InChIInChI=1S/C45H60N4O2/c1-48-24-38(25-48)46-39(50)23-41-16-34-17-42(27-41,29-45(22-34,28-41)36-11-6-3-7-12-36)31-49-14-8-13-37(26-49)47-40(51)44-20-32-15-33(21-44)19-43(18-32,30-44)35-9-4-2-5-10-35/h2-7,9-12,32-34,37-38H,8,13-31H2,1H3,(H,46,50)(H,47,51)/t32?,33?,34?,37-,41?,42?,43?,44?,45?/m1/s1
InChIKeyZQZWBLMGVZQMBW-KINZVRJHSA-N
MW689.00 g/mol
LogP6.83
Rot. Bonds9

About N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide

N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide (PubChem CID 166985209) has the molecular formula C45H60N4O2 and a molecular weight of 689.00 g/mol. Its IUPAC name is N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide
PubChem CID166985209
Molecular FormulaC45H60N4O2
Molecular Weight689.00 g/mol
Exact Mass688.47
IUPAC NameN-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide
SMILESCN1CC(NC(=O)CC23CC4CC(CN5CCC[C@@H](NC(=O)C67CC8CC(C6)CC(c6ccccc6)(C8)C7)C5)(C2)CC(c2ccccc2)(C4)C3)C1
InChIInChI=1S/C45H60N4O2/c1-48-24-38(25-48)46-39(50)23-41-16-34-17-42(27-41,29-45(22-34,28-41)36-11-6-3-7-12-36)31-49-14-8-13-37(26-49)47-40(51)44-20-32-15-33(21-44)19-43(18-32,30-44)35-9-4-2-5-10-35/h2-7,9-12,32-34,37-38H,8,13-31H2,1H3,(H,46,50)(H,47,51)/t32?,33?,34?,37-,41?,42?,43?,44?,45?/m1/s1
InChIKeyZQZWBLMGVZQMBW-KINZVRJHSA-N
XLogP6.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide (CID 166985209) is N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide is CN1CC(NC(=O)CC23CC4CC(CN5CCC[C@@H](NC(=O)C67CC8CC(C6)CC(c6ccccc6)(C8)C7)C5)(C2)CC(c2ccccc2)(C4)C3)C1.
What is the InChIKey of N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide?
The InChIKey is ZQZWBLMGVZQMBW-KINZVRJHSA-N. The full InChI is InChI=1S/C45H60N4O2/c1-48-24-38(25-48)46-39(50)23-41-16-34-17-42(27-41,29-45(22-34,28-41)36-11-6-3-7-12-36)31-49-14-8-13-37(26-49)47-40(51)44-20-32-15-33(21-44)19-43(18-32,30-44)35-9-4-2-5-10-35/h2-7,9-12,32-34,37-38H,8,13-31H2,1H3,(H,46,50)(H,47,51)/t32?,33?,34?,37-,41?,42?,43?,44?,45?/m1/s1.
What are the key properties of N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide?
N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide has a molecular weight of 689.00 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[3-[2-[(1-methylazetidin-3-yl)amino]-2-oxoethyl]-5-phenyl-1-adamantyl]methyl]piperidin-3-yl]-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 166985209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).