N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide

C41H45IN4O3 — CID 67369383

IUPACN-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(Cc2ccc(N3CCOCC3)nc2)C(C(=O)N2CCC(Cc3ccccc3)CC2)C(I)c2ccccc2)cc1
InChIInChI=1S/C41H45IN4O3/c1-31-12-14-32(15-13-31)17-19-38(47)46(30-35-16-18-37(43-29-35)44-24-26-49-27-25-44)40(39(42)36-10-6-3-7-11-36)41(48)45-22-20-34(21-23-45)28-33-8-4-2-5-9-33/h2-19,29,34,39-40H,20-28,30H2,1H3
InChIKeyWFOINHYUXQKUGH-UHFFFAOYSA-N
MW768.74 g/mol
LogP7.29
Rot. Bonds11

About N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide

N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 67369383) has the molecular formula C41H45IN4O3 and a molecular weight of 768.74 g/mol. Its IUPAC name is N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
PubChem CID67369383
Molecular FormulaC41H45IN4O3
Molecular Weight768.74 g/mol
Exact Mass768.25
IUPAC NameN-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(Cc2ccc(N3CCOCC3)nc2)C(C(=O)N2CCC(Cc3ccccc3)CC2)C(I)c2ccccc2)cc1
InChIInChI=1S/C41H45IN4O3/c1-31-12-14-32(15-13-31)17-19-38(47)46(30-35-16-18-37(43-29-35)44-24-26-49-27-25-44)40(39(42)36-10-6-3-7-11-36)41(48)45-22-20-34(21-23-45)28-33-8-4-2-5-9-33/h2-19,29,34,39-40H,20-28,30H2,1H3
InChIKeyWFOINHYUXQKUGH-UHFFFAOYSA-N
XLogP7.29
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.74
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 67384155
methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 67384617
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67004086
(4-benzylpiperidin-1-yl)-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365399
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
(E)-5-(4-benzylpiperidin-1-yl)-1-(4-methylphenyl)pent-1-en-3-one
CID 59803282
4-benzyl-N-[(E)-2-(4-methylphenyl)ethenyl]piperidine-1-carboxamide
CID 108907226
[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152629
(4-benzylpiperidin-1-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone
CID 109152306
(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 67369484
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-phenylprop-2-enamide
CID 26972711

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide (CID 67369383) is N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide is Cc1ccc(C=CC(=O)N(Cc2ccc(N3CCOCC3)nc2)C(C(=O)N2CCC(Cc3ccccc3)CC2)C(I)c2ccccc2)cc1.
What is the InChIKey of N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is WFOINHYUXQKUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45IN4O3/c1-31-12-14-32(15-13-31)17-19-38(47)46(30-35-16-18-37(43-29-35)44-24-26-49-27-25-44)40(39(42)36-10-6-3-7-11-36)41(48)45-22-20-34(21-23-45)28-33-8-4-2-5-9-33/h2-19,29,34,39-40H,20-28,30H2,1H3.
What are the key properties of N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 768.74 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperidin-1-yl)-3-iodo-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 67369383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).