N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide

C35H35N3O3 — CID 163817110

IUPACN-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C(=O)C[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CC=CCC2c2cccnc2)c1
InChIInChI=1S/C35H35N3O3/c1-2-9-34(40)37-31-14-7-12-28(22-31)33(39)23-30(21-25-16-17-26-10-3-4-11-27(26)20-25)35(41)38-19-6-5-15-32(38)29-13-8-18-36-24-29/h3-8,10-14,16-18,20,22,24,30,32H,2,9,15,19,21,23H2,1H3,(H,37,40)/t30-,32?/m1/s1
InChIKeyNSHIJNDLWRBTFR-VETVTEPKSA-N
MW545.68 g/mol
LogP6.93
Rot. Bonds10

About N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide

N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide (PubChem CID 163817110) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide
PubChem CID163817110
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC NameN-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C(=O)C[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CC=CCC2c2cccnc2)c1
InChIInChI=1S/C35H35N3O3/c1-2-9-34(40)37-31-14-7-12-28(22-31)33(39)23-30(21-25-16-17-26-10-3-4-11-27(26)20-25)35(41)38-19-6-5-15-32(38)29-13-8-18-36-24-29/h3-8,10-14,16-18,20,22,24,30,32H,2,9,15,19,21,23H2,1H3,(H,37,40)/t30-,32?/m1/s1
InChIKeyNSHIJNDLWRBTFR-VETVTEPKSA-N
XLogP6.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide?
The IUPAC name of N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide (CID 163817110) is N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide?
The canonical SMILES for N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C(=O)C[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CC=CCC2c2cccnc2)c1.
What is the InChIKey of N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide?
The InChIKey is NSHIJNDLWRBTFR-VETVTEPKSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-2-9-34(40)37-31-14-7-12-28(22-31)33(39)23-30(21-25-16-17-26-10-3-4-11-27(26)20-25)35(41)38-19-6-5-15-32(38)29-13-8-18-36-24-29/h3-8,10-14,16-18,20,22,24,30,32H,2,9,15,19,21,23H2,1H3,(H,37,40)/t30-,32?/m1/s1.
What are the key properties of N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide?
N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide has a molecular weight of 545.68 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide is sourced from PubChem (CID 163817110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).