(Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide

C45H54N10O3 — CID 134468771

About (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide

(Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide (PubChem CID 134468771) has the molecular formula C45H54N10O3 and a molecular weight of 782.99 g/mol. Its IUPAC name is (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
• PubChem CID: 134468771
• Molecular Formula: C45H54N10O3
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.44
• IUPAC Name: (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
• SMILES: C=N/C(=C\N=C(/C)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1)C(=O)NCCC1CCN(C)CC1
• InChI: InChI=1S/C45H54N10O3/c1-30-12-14-34(15-13-30)55-42(27-40(53-55)45(3,4)5)52-44(57)51-37-16-17-39(36-11-9-8-10-35(36)37)58-29-33-19-22-47-41(26-33)50-31(2)49-28-38(46-6)43(56)48-23-18-32-20-24-54(7)25-21-32/h8-17,19,22,26-28,32H,6,18,20-21,23-25,29H2,1-5,7H3,(H,48,56)(H,47,49,50)(H2,51,52,57)/b38-28-
• InChIKey: LLPQBNPEPIBCNS-AWYAZMPSSA-N
• XLogP: 8.47
• TPSA: 150.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide (CID 134468771) is (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide is C=N/C(=C\N=C(/C)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1)C(=O)NCCC1CCN(C)CC1.

What is the InChIKey of (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?

The InChIKey is LLPQBNPEPIBCNS-AWYAZMPSSA-N. The full InChI is InChI=1S/C45H54N10O3/c1-30-12-14-34(15-13-30)55-42(27-40(53-55)45(3,4)5)52-44(57)51-37-16-17-39(36-11-9-8-10-35(36)37)58-29-33-19-22-47-41(26-33)50-31(2)49-28-38(46-6)43(56)48-23-18-32-20-24-54(7)25-21-32/h8-17,19,22,26-28,32H,6,18,20-21,23-25,29H2,1-5,7H3,(H,48,56)(H,47,49,50)(H2,51,52,57)/b38-28-.

What are the key properties of (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?

(Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide has a molecular weight of 782.99 g/mol, XLogP of 8.47, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]ethylideneamino]-2-(methylideneamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 134468771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).