N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

C34H44N6O3 — CID 151971947

IUPACN-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
InChIInChI=1S/C34H44N6O3/c1-6-33(41)36-29-23-27(12-10-24(29)2)43-34-30(40-18-8-7-9-19-40)14-15-32(37-34)35-28-13-11-26(22-31(28)42-5)39-20-16-25(17-21-39)38(3)4/h6,10-15,22-23,25H,1,7-9,16-21H2,2-5H3,(H,35,37)(H,36,41)
InChIKeyUAVSAGIAKWMDMK-UHFFFAOYSA-N
MW584.77 g/mol
LogP6.58
Rot. Bonds10

About N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (PubChem CID 151971947) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
PubChem CID151971947
Molecular FormulaC34H44N6O3
Molecular Weight584.77 g/mol
Exact Mass584.35
IUPAC NameN-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
InChIInChI=1S/C34H44N6O3/c1-6-33(41)36-29-23-27(12-10-24(29)2)43-34-30(40-18-8-7-9-19-40)14-15-32(37-34)35-28-13-11-26(22-31(28)42-5)39-20-16-25(17-21-39)38(3)4/h6,10-15,22-23,25H,1,7-9,16-21H2,2-5H3,(H,35,37)(H,36,41)
InChIKeyUAVSAGIAKWMDMK-UHFFFAOYSA-N
XLogP6.58
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (CID 151971947) is N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C.
What is the InChIKey of N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The InChIKey is UAVSAGIAKWMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-6-33(41)36-29-23-27(12-10-24(29)2)43-34-30(40-18-8-7-9-19-40)14-15-32(37-34)35-28-13-11-26(22-31(28)42-5)39-20-16-25(17-21-39)38(3)4/h6,10-15,22-23,25H,1,7-9,16-21H2,2-5H3,(H,35,37)(H,36,41).
What are the key properties of N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide has a molecular weight of 584.77 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 151971947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).